N-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide

C17H13N5O3 — CID 67743452

IUPACN-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide
SMILESN#CCCNC(=O)c1ccc2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2c1
InChIInChI=1S/C17H13N5O3/c18-7-2-8-19-17(23)12-5-6-14-15(10-12)21-16(20-14)11-3-1-4-13(9-11)22(24)25/h1,3-6,9-10H,2,8H2,(H,19,23)(H,20,21)
InChIKeyDQSDZUSYBULUFX-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.78
Rot. Bonds5

About N-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide

N-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 67743452) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide
PubChem CID67743452
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC NameN-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide
SMILESN#CCCNC(=O)c1ccc2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2c1
InChIInChI=1S/C17H13N5O3/c18-7-2-8-19-17(23)12-5-6-14-15(10-12)21-16(20-14)11-3-1-4-13(9-11)22(24)25/h1,3-6,9-10H,2,8H2,(H,19,23)(H,20,21)
InChIKeyDQSDZUSYBULUFX-UHFFFAOYSA-N
XLogP2.78
TPSA124.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide
CID 11822549
2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902909
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
N-(2-acetamidoethyl)-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110766096
N-cyclohexyl-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 11451364
4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
CID 3113823
2-chloro-N-[2-(3-nitrophenyl)-3H-benzimidazol-5-yl]benzamide
CID 69347834
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[3-(dimethylamino)propyl]-2-(2-phenyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxamide
CID 14903288
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide (CID 67743452) is N-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide is N#CCCNC(=O)c1ccc2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2c1.
What is the InChIKey of N-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is DQSDZUSYBULUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c18-7-2-8-19-17(23)12-5-6-14-15(10-12)21-16(20-14)11-3-1-4-13(9-11)22(24)25/h1,3-6,9-10H,2,8H2,(H,19,23)(H,20,21).
What are the key properties of N-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide?
N-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 335.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 67743452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).