2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

C21H14ClN5O3 — CID 110527094

IUPAC2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc2nc(-c3ccccc3Cl)[nH]c2c1
InChIInChI=1S/C21H14ClN5O3/c22-17-7-2-1-6-16(17)20-24-18-9-8-14(11-19(18)25-20)21(28)26-23-12-13-4-3-5-15(10-13)27(29)30/h1-12H,(H,24,25)(H,26,28)/b23-12+
InChIKeyZTGWUTUYWCTYIL-FSJBWODESA-N
MW419.83 g/mol
LogP4.56
Rot. Bonds5

About 2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 110527094) has the molecular formula C21H14ClN5O3 and a molecular weight of 419.83 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID110527094
Molecular FormulaC21H14ClN5O3
Molecular Weight419.83 g/mol
Exact Mass419.08
IUPAC Name2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc2nc(-c3ccccc3Cl)[nH]c2c1
InChIInChI=1S/C21H14ClN5O3/c22-17-7-2-1-6-16(17)20-24-18-9-8-14(11-19(18)25-20)21(28)26-23-12-13-4-3-5-15(10-13)27(29)30/h1-12H,(H,24,25)(H,26,28)/b23-12+
InChIKeyZTGWUTUYWCTYIL-FSJBWODESA-N
XLogP4.56
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781372
2-(2-chlorophenyl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527081
2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781383
2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526578
2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527048
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 163297293
2-(2-chlorophenyl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527100
2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781377
2-(2-chlorophenyl)-N-hydroxy-3H-benzimidazole-5-carboxamide
CID 122690291
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527226
N-[(E)-(3-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 6897881
4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (CID 110527094) is 2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc2nc(-c3ccccc3Cl)[nH]c2c1.
What is the InChIKey of 2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is ZTGWUTUYWCTYIL-FSJBWODESA-N. The full InChI is InChI=1S/C21H14ClN5O3/c22-17-7-2-1-6-16(17)20-24-18-9-8-14(11-19(18)25-20)21(28)26-23-12-13-4-3-5-15(10-13)27(29)30/h1-12H,(H,24,25)(H,26,28)/b23-12+.
What are the key properties of 2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 419.83 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110527094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).