2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide

C14H11N5O3 — CID 91902909

IUPAC2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide
SMILESNNC(=O)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIInChI=1S/C14H11N5O3/c15-18-14(20)9-3-6-11-12(7-9)17-13(16-11)8-1-4-10(5-2-8)19(21)22/h1-7H,15H2,(H,16,17)(H,18,20)
InChIKeyLAFZVLYFBAMBON-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.74
Rot. Bonds3

About 2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide

2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide (PubChem CID 91902909) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide
PubChem CID91902909
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Name2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide
SMILESNNC(=O)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIInChI=1S/C14H11N5O3/c15-18-14(20)9-3-6-11-12(7-9)17-13(16-11)8-1-4-10(5-2-8)19(21)22/h1-7H,15H2,(H,16,17)(H,18,20)
InChIKeyLAFZVLYFBAMBON-UHFFFAOYSA-N
XLogP1.74
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91673674
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
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 163297293
N-(2-cyanoethyl)-2-(3-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 67743452
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-nitrobenzamide
CID 3584641
4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 160698516
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915
N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine
CID 20806553
[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23887876

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide?
The IUPAC name of 2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide (CID 91902909) is 2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide.
What is the SMILES notation for 2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide?
The canonical SMILES for 2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide is NNC(=O)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1.
What is the InChIKey of 2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide?
The InChIKey is LAFZVLYFBAMBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3/c15-18-14(20)9-3-6-11-12(7-9)17-13(16-11)8-1-4-10(5-2-8)19(21)22/h1-7H,15H2,(H,16,17)(H,18,20).
What are the key properties of 2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide?
2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide has a molecular weight of 297.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide is sourced from PubChem (CID 91902909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).