2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid

C14H9N3O4 — CID 10612945

IUPAC2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIInChI=1S/C14H9N3O4/c18-14(19)9-3-6-11-12(7-9)16-13(15-11)8-1-4-10(5-2-8)17(20)21/h1-7H,(H,15,16)(H,18,19)
InChIKeyIKLMYJDUUHCRLR-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.84
Rot. Bonds3

About 2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid

2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 10612945) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID10612945
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIInChI=1S/C14H9N3O4/c18-14(19)9-3-6-11-12(7-9)16-13(15-11)8-1-4-10(5-2-8)17(20)21/h1-7H,(H,15,16)(H,18,19)
InChIKeyIKLMYJDUUHCRLR-UHFFFAOYSA-N
XLogP2.84
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-carbohydrazide
CID 91902909
4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 160698516
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
N-cyclohexyl-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 11451364
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
CID 3113823
2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid
CID 22096794
2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 87487997
2-pyridin-4-yl-3H-benzimidazole-5-carboxylic acid
CID 2771800
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 22097796

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid (CID 10612945) is 2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1.
What is the InChIKey of 2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is IKLMYJDUUHCRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c18-14(19)9-3-6-11-12(7-9)16-13(15-11)8-1-4-10(5-2-8)17(20)21/h1-7H,(H,15,16)(H,18,19).
What are the key properties of 2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid?
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 283.24 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 10612945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).