2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid

C12H12N2O3 — CID 82495640

IUPAC2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid
SMILESCCn1c(C)nc2cc(C(=O)C(=O)O)ccc21
InChIInChI=1S/C12H12N2O3/c1-3-14-7(2)13-9-6-8(4-5-10(9)14)11(15)12(16)17/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyMVPXOBZEBGEBQN-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.63
Rot. Bonds3

About 2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid

2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid (PubChem CID 82495640) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid
PubChem CID82495640
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid
SMILESCCn1c(C)nc2cc(C(=O)C(=O)O)ccc21
InChIInChI=1S/C12H12N2O3/c1-3-14-7(2)13-9-6-8(4-5-10(9)14)11(15)12(16)17/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyMVPXOBZEBGEBQN-UHFFFAOYSA-N
XLogP1.63
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone
CID 87941694
cyclopropyl-(1-ethyl-2-methylbenzimidazol-5-yl)methanone
CID 82494804
2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-methylpropanoic acid
CID 82498102
N-[4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]phenyl]benzamide
CID 46633272
1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182
N'-(3,4-diethoxybenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 26536321
2-methyl-1-(2,2,2-trifluoroethyl)benzimidazole-5-carboxylic acid
CID 43244294
4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 6085667
1-ethyl-N'-(2-iodo-3-methylbenzoyl)-2-methylbenzimidazole-5-carbohydrazide
CID 39707198
1-ethyl-2-methyl-N'-(4-nitrobenzoyl)benzimidazole-5-carbohydrazide
CID 26536246
N'-(2,6-difluorobenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 36704035
1-ethyl-2-methyl-N'-[(3S)-3-phenylbutanoyl]benzimidazole-5-carbohydrazide
CID 2090701

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid?
The IUPAC name of 2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid (CID 82495640) is 2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid is CCn1c(C)nc2cc(C(=O)C(=O)O)ccc21.
What is the InChIKey of 2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid?
The InChIKey is MVPXOBZEBGEBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-3-14-7(2)13-9-6-8(4-5-10(9)14)11(15)12(16)17/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid?
2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid has a molecular weight of 232.24 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid is sourced from PubChem (CID 82495640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).