Chemical ID: 4976827

CCOC(=O)C(=CNc1ccc(cc1)Br)C#N
Chemical ID:
4976827
Name [?]:
ethyl 3-(4-bromophenyl)amino-2-cyano-prop-2-enoate
SMILES [?]:
CCOC(=O)C(=CNc1ccc(cc1)Br)C#N
InChi [?]:
InChI=1/C12H11BrN2O2/c1-2-17-12(16)9(7-14)8-15-11-5-3-10(13)4-6-11/h3-6,8,15H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,13,10,14,16,7,6,12,9,4,15,17,8,5,3/E:(3,4)(5,6)/rA:17nCCOCOCCNCCCCCCBrCN/rB:s1;s2;s3;d4;s4;w6;s7;s8;s9;d10;s11;d12;d9s13;s12;s6;t16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H11BrN2O2
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:9.28609
Area:458.653
Solvation:-2.18024
Coulombic:-34.5843
Bond Count [?]
All:17
Single:11
Double:5
Rotors:5
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:295.132
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.9
LogP (Chemaxon):2.68

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