Chemical ID: 6681768

C=CC(=C)Cl
Chemical ID:
6681768
Name [?]:
2-chlorobuta-1,3-diene
SMILES [?]:
C=CC(=C)Cl
InChi [?]:
InChI=1/C4H5Cl/c1-3-4(2)5/h3H,1-2H2
InChi Info:
AuxInfo=1/0/N:1,4,2,3,5/rA:5nCCCCCl/rB:d1;s2;d3;s3;/rC:;;;;;

Chemical Details

Atom Count
Formula:C4H5Cl
All Atoms:5
Heavy Atoms:5
Chiral Atoms:0
ZAP Information [?]
Total:5.41396
Area:231.121
Solvation:-0.364058
Coulombic:-3.18706
Bond Count [?]
All:4
Single:2
Double:2
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:88.5352
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:1.65
LogP (Chemaxon):1.99

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue
C=CC(=C)Cl PUBCHEM 31369 PUBCHEM_IUPAC_TRADITIONAL_NAME 2-chlorobuta-1,3-diene
PUBCHEM_IUPAC_SYSTEMATIC_NAME 2-chlorobuta-1,3-diene
PUBCHEM_IUPAC_OPENEYE_NAME 2-chlorobuta-1,3-diene
PUBCHEM_IUPAC_NAME 2-chlorobuta-1,3-diene
PUBCHEM_IUPAC_CAS_NAME 2-chlorobuta-1,3-diene

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue
C=CC(=C)Cl ALDRICH 18,168-4 BRAND ALDRICH
CAT_NO 181684
CAT_NO_FULL 18,168-4
COPYRIGHT (C) 2003 SIGMA-ALDRICH CO.
20,539-7 BRAND ALDRICH
CAT_NO 205397
CAT_NO_FULL 20,539-7
COPYRIGHT (C) 2003 SIGMA-ALDRICH CO.
20,540-0 BRAND ALDRICH
CAT_NO 205400
CAT_NO_FULL 20,540-0
COPYRIGHT (C) 2003 SIGMA-ALDRICH CO.
TOXICOLOGY_NTP 416 IDNUMBER 416
NCI 18589 CAS_RN 126-99-8
DTP_NAMES .beta.-Chloroprene Chlorobutadiene Chloropreen(DUTCH) Chloropren(GERMAN, POLISH) Chloroprene Cloroprene(ITALIAN) Neoprene WLN: 1UYG1U1 1,3-Butadiene, 2-chloro- (8CI9CI) 2-chloro-1,3-butadiene 2-Chloor-1,3-butadieen(DUTCH) 2-Chlor-1, 3-butadien(GERMAN) 2-Chloro-1,3-butadiene 2-Chlorobuta-1, 3-diene 2-Chlorobutadiene 2-Cloro-1,3-butadiene(ITALIAN)
E_CACTVS_VERSION 3.245
E_CAS 126-99-8
E_COMPOUND_TYPE normal
E_CONTEXT compound screened in anti-cancer and/or anti-HIV assays
E_DB_TYPE government public
E_DB_VERSION NULL
E_DB_YEAR 2003
E_FORMULA C4H5Cl
E_HASHSY ADEFB90C95F8B074
E_HASHY ADEFB90C95F8B074
E_ICHI C4H5Cl,1H2-3H-4(2H2)5 1,5,2,3,4
E_IS_PUBLIC public
E_MAXFRAG_HASHSTY ADEFB90C95F8B074
E_MAXFRAG_HASHSY ADEFB90C95F8B074
E_MAXFRAG_HASHTY ADEFB90C95F8B074
E_MAXFRAG_HASHY ADEFB90C95F8B074
E_MULTIFRAG single_fragment
E_NAME NSC 18589
E_NSC 18589
E_ORIGIN NCI Open Database, DTP releases from Oct 1999, Aug 2000, Feb 2003, and Sep 2003 combined by CADD/LMC/NCI
E_SAMPLES_AVAIL yes
E_SMILES C=CC(=C)Cl
E_SOURCE NCI
E_STEREO_SPECIFIED no_stereocenter
E_STEREO_TAUTO_HASH ADEFB90C95F8B074
E_SUPPLIER_TYPE repository
E_TAUTO_HASH ADEFB90C95F8B074
E_THREED_SOURCE CORINA 2.6
E_UNIQUE_ID NCI-Open_09-03_NSC_18589
NSC 18589
ORIGIN DTP FEB 2003
PUBCHEM 31369 PUBCHEM_ATOM_DEF_STEREO_COUNT 0
PUBCHEM_ATOM_UDEF_STEREO_COUNT 0
PUBCHEM_BOND_DEF_STEREO_COUNT 0
PUBCHEM_BOND_UDEF_STEREO_COUNT 0
PUBCHEM_CACTVS_COMPLEXITY 54.7
PUBCHEM_CACTVS_HBOND_ACCEPTOR 0
PUBCHEM_CACTVS_HBOND_DONOR 0
PUBCHEM_CACTVS_ROTATABLE_BOND 1
PUBCHEM_CACTVS_SUBSKEYS AAADcYBgAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAIAAAAACAKAAAAAAAAAAACAACBCAAAAAAAAAAAIAAAAAAAIAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
PUBCHEM_CACTVS_TAUTO_COUNT 1
PUBCHEM_CACTVS_TPSA 0
PUBCHEM_CACTVS_XLOGP 1.7
PUBCHEM_COMPONENT_COUNT 1
PUBCHEM_COMPOUND_CANONICALIZED 1
PUBCHEM_COMPOUND_CID 31369
PUBCHEM_COORDINATE_TYPE 1 5 255
PUBCHEM_EXACT_MASS 88.007978
PUBCHEM_HEAVY_ATOM_COUNT 5
PUBCHEM_ISOTOPIC_ATOM_COUNT 0
PUBCHEM_MOLECULAR_FORMULA C4H5Cl
PUBCHEM_MOLECULAR_WEIGHT 88.5355
PUBCHEM_MONOISOTOPIC_WEIGHT 88.007978
PUBCHEM_NIST_INCHI InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2
PUBCHEM_NIST_INCHIKEY YACLQRRMGMJLJV-UHFFFAOYSA-N
PUBCHEM_OPENEYE_CAN_SMILES C=CC(=C)Cl
PUBCHEM_OPENEYE_ISO_SMILES C=CC(=C)Cl
PUBCHEM_TOTAL_CHARGE 0
PUBCHEM_XLOGP3_AA 2.3
pubchem 31369 PUBCHEM_ATOM_DEF_STEREO_COUNT 0
PUBCHEM_ATOM_UDEF_STEREO_COUNT 0
PUBCHEM_BOND_DEF_STEREO_COUNT 0
PUBCHEM_BOND_UDEF_STEREO_COUNT 0
PUBCHEM_CACTVS_COMPLEXITY 54.7
PUBCHEM_CACTVS_HBOND_ACCEPTOR 0
PUBCHEM_CACTVS_HBOND_DONOR 0
PUBCHEM_CACTVS_ROTATABLE_BOND 1
PUBCHEM_CACTVS_SUBSKEYS AAADcYBgAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAIAAAAACAKAAAAAAAAAAACAACBCAAAAAAAAAAAIAAAAAAAIAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
PUBCHEM_CACTVS_TAUTO_COUNT 1
PUBCHEM_CACTVS_TPSA 0
PUBCHEM_COMPONENT_COUNT 1
PUBCHEM_COMPOUND_CANONICALIZED 1
PUBCHEM_COMPOUND_CID 31369
PUBCHEM_COORDINATE_TYPE 1 5 255
PUBCHEM_EXACT_MASS 88.007978
PUBCHEM_HEAVY_ATOM_COUNT 5
PUBCHEM_ISOTOPIC_ATOM_COUNT 0
PUBCHEM_IUPAC_CAS_NAME 2-chlorobuta-1,3-diene
PUBCHEM_IUPAC_NAME 2-chlorobuta-1,3-diene
PUBCHEM_IUPAC_OPENEYE_NAME 2-chlorobuta-1,3-diene
PUBCHEM_IUPAC_SYSTEMATIC_NAME 2-chlorobuta-1,3-diene
PUBCHEM_IUPAC_TRADITIONAL_NAME 2-chlorobuta-1,3-diene
PUBCHEM_MOLECULAR_FORMULA C4H5Cl
PUBCHEM_MOLECULAR_WEIGHT 88.5355
PUBCHEM_MONOISOTOPIC_WEIGHT 88.007978
PUBCHEM_NIST_INCHI InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2
PUBCHEM_NIST_INCHIKEY YACLQRRMGMJLJV-UHFFFAOYSA-N
PUBCHEM_OPENEYE_CAN_SMILES C=CC(=C)Cl
PUBCHEM_OPENEYE_ISO_SMILES C=CC(=C)Cl
PUBCHEM_TOTAL_CHARGE 0
PUBCHEM_XLOGP3_AA 2.3