4-amino-N-cyanobenzamide

C8H7N3O — CID 12713849

IUPAC4-amino-N-cyanobenzamide
SMILESN#CNC(=O)c1ccc(N)cc1
InChIInChI=1S/C8H7N3O/c9-5-11-8(12)6-1-3-7(10)4-2-6/h1-4H,10H2,(H,11,12)
InChIKeyTTXMBQPCLWNGDO-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.48
Rot. Bonds1

About 4-amino-N-cyanobenzamide

4-amino-N-cyanobenzamide (PubChem CID 12713849) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-amino-N-cyanobenzamide.

Molecular Properties

Compound Name4-amino-N-cyanobenzamide
PubChem CID12713849
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name4-amino-N-cyanobenzamide
SMILESN#CNC(=O)c1ccc(N)cc1
InChIInChI=1S/C8H7N3O/c9-5-11-8(12)6-1-3-7(10)4-2-6/h1-4H,10H2,(H,11,12)
InChIKeyTTXMBQPCLWNGDO-UHFFFAOYSA-N
XLogP0.48
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-(cyanoamino)-2-oxoethyl]benzamide
CID 79193732
4-(2-aminoethyl)-N-cyanobenzamide
CID 79194320
2-(4-aminophenyl)-N-cyano-2-methylpropanamide
CID 80556066
N-cyano-3,4-difluorobenzamide
CID 79195155
4-amino-N-[[(4-aminobenzoyl)amino]methyl]benzamide
CID 22949694
[(4-aminobenzoyl)amino]carbamic acid
CID 175797538
4-amino-N-[2-(ethylamino)-2-oxoethyl]benzamide;hydrochloride
CID 119689751
4-(4-aminophenyl)-N-methylbenzamide
CID 91665695
CID 149308165
CID 149308165
4-amino-N'-(4-chlorobenzoyl)benzohydrazide
CID 785216
N-cyano-2H-benzotriazole-5-carboxamide
CID 79194038
N-cyano-3-methylbenzamide
CID 79195079

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-cyanobenzamide?
The IUPAC name of 4-amino-N-cyanobenzamide (CID 12713849) is 4-amino-N-cyanobenzamide.
What is the SMILES notation for 4-amino-N-cyanobenzamide?
The canonical SMILES for 4-amino-N-cyanobenzamide is N#CNC(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-cyanobenzamide?
The InChIKey is TTXMBQPCLWNGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c9-5-11-8(12)6-1-3-7(10)4-2-6/h1-4H,10H2,(H,11,12).
What are the key properties of 4-amino-N-cyanobenzamide?
4-amino-N-cyanobenzamide has a molecular weight of 161.16 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-cyanobenzamide is sourced from PubChem (CID 12713849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).