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

C16H11N5O4 — CID 22985817

IUPAC2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(Cc3nc4c([N+](=O)[O-])cccc4[nH]3)nc12
InChIInChI=1S/C16H11N5O4/c22-16(23)8-3-1-4-9-14(8)19-12(17-9)7-13-18-10-5-2-6-11(21(24)25)15(10)20-13/h1-6H,7H2,(H,17,19)(H,18,20)(H,22,23)
InChIKeyRADIJHJXOIAVJM-UHFFFAOYSA-N
MW337.30 g/mol
LogP2.64
Rot. Bonds4

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

2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 22985817) 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]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID22985817
Molecular FormulaC16H11N5O4
Molecular Weight337.30 g/mol
Exact Mass337.08
IUPAC Name2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(Cc3nc4c([N+](=O)[O-])cccc4[nH]3)nc12
InChIInChI=1S/C16H11N5O4/c22-16(23)8-3-1-4-9-14(8)19-12(17-9)7-13-18-10-5-2-6-11(21(24)25)15(10)20-13/h1-6H,7H2,(H,17,19)(H,18,20)(H,22,23)
InChIKeyRADIJHJXOIAVJM-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

US11028054, Example 111
CID 135313634
2-(trifluoromethyl)-1H-1,3-benzodiazole-7-carboxylic acid
CID 654080
4-(4-Carbamoyl-1H-1,3-benzodiazol-2-YL)benzoic acid
CID 10755250
2-Biphenyl-4-yl-1H-benzoimidazole-4-carboxylic acid
CID 46945388
2-Phenylbenzimidazole-4-carboxylic acid
CID 2771802
2-methyl-1H-1,3-benzodiazole-4-carboxylic acid
CID 10607360
2-(4-(3-Methyl-1,2,4-oxadiazol-5-yl)phenyl)-1H-benzo[d]imidazole-4-carboxamide
CID 44541772
3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid
CID 57394721
2-{3-[2-(1H-benzimidazol-2-yl)-2-cyanovinyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid
CID 5739378
2-(2'-Fluoro[1,1'-biphenyl]-4-yl)-1H-benzimidazole-7-carboxylic acid
CID 46945791
2-[2-fluoro-4-(2-fluorophenyl)phenyl]-1H-benzimidazole-4-carboxylic acid
CID 46945989
2-(2-fluoro-4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 46946187

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid (CID 22985817) is 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(Cc3nc4c([N+](=O)[O-])cccc4[nH]3)nc12.
What is the InChIKey of 2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is RADIJHJXOIAVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O4/c22-16(23)8-3-1-4-9-14(8)19-12(17-9)7-13-18-10-5-2-6-11(21(24)25)15(10)20-13/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]-1H-benzimidazole-4-carboxylic acid?
2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-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]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 22985817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).