3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide

C12H8N6O — CID 112595314

IUPAC3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide
SMILESN#Cc1ncn(-c2c(N)cccc2C(N)=O)c1C#N
InChIInChI=1S/C12H8N6O/c13-4-9-10(5-14)18(6-17-9)11-7(12(16)19)2-1-3-8(11)15/h1-3,6H,15H2,(H2,16,19)
InChIKeyAOFGRYLEAUIMGZ-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.30
Rot. Bonds2

About 3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide

3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide (PubChem CID 112595314) has the molecular formula C12H8N6O and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide.

Molecular Properties

Compound Name3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide
PubChem CID112595314
Molecular FormulaC12H8N6O
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Name3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide
SMILESN#Cc1ncn(-c2c(N)cccc2C(N)=O)c1C#N
InChIInChI=1S/C12H8N6O/c13-4-9-10(5-14)18(6-17-9)11-7(12(16)19)2-1-3-8(11)15/h1-3,6H,15H2,(H2,16,19)
InChIKeyAOFGRYLEAUIMGZ-UHFFFAOYSA-N
XLogP0.30
TPSA134.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid
CID 112595307
2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoic acid
CID 112595309
methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate
CID 115944894
4-amino-2-(4,5-dicyanoimidazol-1-yl)-N,N-dimethylbenzamide
CID 115944574
3-amino-2-(azetidin-1-yl)benzamide
CID 130548096
3-amino-2-(3,4,5-trimethylpyrazol-1-yl)benzamide
CID 112579467
methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate
CID 115944890
6-(4,5-dicyanoimidazol-1-yl)-2-methylpyridine-3-carboxylic acid
CID 112595037
1-(2-cyanophenyl)imidazole-4,5-dicarbonitrile
CID 112595092
1-(2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 112595783
1-(5-aminopyrimidin-4-yl)imidazole-4,5-dicarbonitrile
CID 112594849
1-(3-amino-4-cyano-2-pyridinyl)imidazole-4,5-dicarbonitrile
CID 112594841

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide?
The IUPAC name of 3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide (CID 112595314) is 3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide.
What is the SMILES notation for 3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide?
The canonical SMILES for 3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide is N#Cc1ncn(-c2c(N)cccc2C(N)=O)c1C#N.
What is the InChIKey of 3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide?
The InChIKey is AOFGRYLEAUIMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O/c13-4-9-10(5-14)18(6-17-9)11-7(12(16)19)2-1-3-8(11)15/h1-3,6H,15H2,(H2,16,19).
What are the key properties of 3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide?
3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide has a molecular weight of 252.24 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide is sourced from PubChem (CID 112595314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).