6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid

C16H13N3O3 — CID 123402991

IUPAC6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc3nc[nH]c3cc2C(=O)O)cc1
InChIInChI=1S/C16H13N3O3/c1-9-2-4-10(5-3-9)19-15(20)11-6-13-14(18-8-17-13)7-12(11)16(21)22/h2-8H,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyJGXQUWKVWXGUNO-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.82
Rot. Bonds3

About 6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid

6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 123402991) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID123402991
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc3nc[nH]c3cc2C(=O)O)cc1
InChIInChI=1S/C16H13N3O3/c1-9-2-4-10(5-3-9)19-15(20)11-6-13-14(18-8-17-13)7-12(11)16(21)22/h2-8H,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyJGXQUWKVWXGUNO-UHFFFAOYSA-N
XLogP2.82
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid
CID 169357904
5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid
CID 118520306
N-(3H-benzimidazol-5-yl)-5-(4-fluorophenyl)-2-methylpyridine-3-carboxamide
CID 69027419
N-(3H-benzimidazol-5-yl)-6-methylpyridine-2-carboxamide
CID 110462493
1-(3H-benzimidazol-5-yl)-3-(5-methyl-2-pyridinyl)urea
CID 108886074
[2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23773440
N-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
CID 28739583
N-(3H-benzimidazol-5-yl)-2-(4-methylphenoxy)acetamide
CID 110724326
N-(3H-benzimidazol-5-yl)-2-fluorobenzamide
CID 110724315
2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid
CID 137331119
N-(3H-benzimidazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108802237
6-(hydroxymethyl)-1H-benzimidazole-5-carboxylic acid
CID 130864914

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid (CID 123402991) is 6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid is Cc1ccc(NC(=O)c2cc3nc[nH]c3cc2C(=O)O)cc1.
What is the InChIKey of 6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is JGXQUWKVWXGUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-9-2-4-10(5-3-9)19-15(20)11-6-13-14(18-8-17-13)7-12(11)16(21)22/h2-8H,1H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid?
6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 123402991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).