2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid

C16H11N5O4 — CID 22985818

IUPAC2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3nc4c([N+](=O)[O-])cccc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H11N5O4/c22-16(23)8-4-5-9-11(6-8)19-13(17-9)7-14-18-10-2-1-3-12(21(24)25)15(10)20-14/h1-6H,7H2,(H,17,19)(H,18,20)(H,22,23)
InChIKeyMVNRYMHBQCBVGY-UHFFFAOYSA-N
MW337.30 g/mol
LogP2.64
Rot. Bonds4

About 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid

2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 22985818) has the molecular formula C16H11N5O4 and a molecular weight of 337.30 g/mol. Its IUPAC name is 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID22985818
Molecular FormulaC16H11N5O4
Molecular Weight337.30 g/mol
Exact Mass337.08
IUPAC Name2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3nc4c([N+](=O)[O-])cccc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H11N5O4/c22-16(23)8-4-5-9-11(6-8)19-13(17-9)7-14-18-10-2-1-3-12(21(24)25)15(10)20-14/h1-6H,7H2,(H,17,19)(H,18,20)(H,22,23)
InChIKeyMVNRYMHBQCBVGY-UHFFFAOYSA-N
XLogP2.64
TPSA137.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methyl-1H-1,3-benzodiazole-5-carboxylic acid
CID 1132609
benzotriazol-1-yl 1H-benzimidazole-5-carboxylate
CID 15959239
2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid
CID 646135
2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
2-(hydroxymethyl)-1H-benzimidazole-5-carboxylic acid
CID 768518
2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
CID 11834417
2-(4-Cyanophenyl)-1H-benzimidazole-6-carboxylic acid
CID 23509758
2-phenyl-1H-1,3-benzodiazole-6-carboxylic acid
CID 617230
Dabigatran metabolite M324
CID 69624070
3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid
CID 57394721
2-[4-[[5-cyano-6-(4-nitrophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 145958058
1-cyclohexyl-2-(1H-imidazol-2-yl)benzimidazole-5-carboxylic acid
CID 491097

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid (CID 22985818) is 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3nc4c([N+](=O)[O-])cccc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is MVNRYMHBQCBVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O4/c22-16(23)8-4-5-9-11(6-8)19-13(17-9)7-14-18-10-2-1-3-12(21(24)25)15(10)20-14/h1-6H,7H2,(H,17,19)(H,18,20)(H,22,23).
What are the key properties of 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid?
2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 337.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 22985818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).