2-acetyl-3-methylbenzimidazole-5-carboxylic acid

C11H10N2O3 — CID 84622776

IUPAC2-acetyl-3-methylbenzimidazole-5-carboxylic acid
SMILESCC(=O)c1nc2ccc(C(=O)O)cc2n1C
InChIInChI=1S/C11H10N2O3/c1-6(14)10-12-8-4-3-7(11(15)16)5-9(8)13(10)2/h3-5H,1-2H3,(H,15,16)
InChIKeyHZMXMNUERDWNTG-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.47
Rot. Bonds2

About 2-acetyl-3-methylbenzimidazole-5-carboxylic acid

2-acetyl-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 84622776) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-acetyl-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-3-methylbenzimidazole-5-carboxylic acid
PubChem CID84622776
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2-acetyl-3-methylbenzimidazole-5-carboxylic acid
SMILESCC(=O)c1nc2ccc(C(=O)O)cc2n1C
InChIInChI=1S/C11H10N2O3/c1-6(14)10-12-8-4-3-7(11(15)16)5-9(8)13(10)2/h3-5H,1-2H3,(H,15,16)
InChIKeyHZMXMNUERDWNTG-UHFFFAOYSA-N
XLogP1.47
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,6-dimethylbenzimidazol-2-yl)ethanone
CID 83857929
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133
2-[(dimethylamino)methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 83967736
6-chloro-1-methylbenzimidazole-2-carboxylic acid
CID 83868060
3-methylimidazo[1,2-a]benzimidazole-2,7-dicarboxylic acid
CID 84637569
3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967729
2-amino-3-propylbenzimidazole-5-carboxylic acid
CID 84786648
3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid
CID 67236551
2-methyl-3-pentylbenzimidazole-5-carboxylic acid
CID 82791290
3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid
CID 176893020
3-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82791370
3-methyl-2-(piperidin-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 84641963

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-acetyl-3-methylbenzimidazole-5-carboxylic acid (CID 84622776) is 2-acetyl-3-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-acetyl-3-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-acetyl-3-methylbenzimidazole-5-carboxylic acid is CC(=O)c1nc2ccc(C(=O)O)cc2n1C.
What is the InChIKey of 2-acetyl-3-methylbenzimidazole-5-carboxylic acid?
The InChIKey is HZMXMNUERDWNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-6(14)10-12-8-4-3-7(11(15)16)5-9(8)13(10)2/h3-5H,1-2H3,(H,15,16).
What are the key properties of 2-acetyl-3-methylbenzimidazole-5-carboxylic acid?
2-acetyl-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 84622776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).