6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid

C13H14ClN3O3 — CID 112757013

IUPAC6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid
SMILESCNC(=O)c1cc2nc(C(=O)O)n(C(C)C)c2cc1Cl
InChIInChI=1S/C13H14ClN3O3/c1-6(2)17-10-5-8(14)7(12(18)15-3)4-9(10)16-11(17)13(19)20/h4-6H,1-3H3,(H,15,18)(H,19,20)
InChIKeyGOFXISMWANCLJK-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.33
Rot. Bonds3

About 6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid

6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid (PubChem CID 112757013) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid
PubChem CID112757013
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid
SMILESCNC(=O)c1cc2nc(C(=O)O)n(C(C)C)c2cc1Cl
InChIInChI=1S/C13H14ClN3O3/c1-6(2)17-10-5-8(14)7(12(18)15-3)4-9(10)16-11(17)13(19)20/h4-6H,1-3H3,(H,15,18)(H,19,20)
InChIKeyGOFXISMWANCLJK-UHFFFAOYSA-N
XLogP2.33
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-1-methyl-5-(methylcarbamoyl)benzimidazole-2-carboxylic acid
CID 112757004
6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid
CID 112757027
6-bromo-1-propan-2-ylimidazo[4,5-c]pyridine-2-carboxylic acid
CID 90177551
3-chloro-N-methylnaphthalene-2-carboxamide
CID 133063253
2-(cyclohexylmethyl)-1-(5,6-dichloro-1-propan-2-ylbenzimidazol-2-yl)piperidine-4-carboxamide
CID 67034151
4-(5,6-dichloro-1-propan-2-ylbenzimidazol-2-yl)-N-[2-(propan-2-ylamino)ethyl]benzamide;dihydrochloride
CID 11752496
6,7-difluoro-1-propan-2-ylbenzimidazole-2-carboxylic acid
CID 83870247
2-chloro-5-fluoro-N,4-dimethylbenzamide
CID 116827653
5-(methylcarbamoyl)benzene-1,2,4-tricarboxylic acid
CID 20548798
2-(5,6-dichloro-2-propylbenzimidazol-1-yl)propanoic acid
CID 82145985
2-[[4-chloro-5-(methylcarbamoyl)-2-pyridinyl]amino]pyridine-3-carboxylic acid
CID 170160495
methyl 3-[6-chloro-2-(1H-indazol-6-yl)-5-(methylcarbamoyl)benzimidazol-1-yl]propanoate
CID 156771526

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid?
The IUPAC name of 6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid (CID 112757013) is 6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid is CNC(=O)c1cc2nc(C(=O)O)n(C(C)C)c2cc1Cl.
What is the InChIKey of 6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid?
The InChIKey is GOFXISMWANCLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-6(2)17-10-5-8(14)7(12(18)15-3)4-9(10)16-11(17)13(19)20/h4-6H,1-3H3,(H,15,18)(H,19,20).
What are the key properties of 6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid?
6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid has a molecular weight of 295.73 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid is sourced from PubChem (CID 112757013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).