Chemical ID: 4460642

CCOc1ccc(cc1C#N)I
Chemical ID:
4460642
Name [?]:
2-ethoxy-5-iodo-benzonitrile
SMILES [?]:
CCOc1ccc(cc1C#N)I
InChi [?]:
InChI=1/C9H8INO/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-5H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,6,5,8,10,9,7,4,12,11,3/rA:12nCCOCCCCCCCNI/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;t10;s7;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H8INO
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:7.02177
Area:370.066
Solvation:-2.22987
Coulombic:-11.248
Bond Count [?]
All:12
Single:8
Double:3
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:273.07
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.15
LogP (Chemaxon):2.94

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

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