2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid

C13H14N2O3 — CID 82790330

IUPAC2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1C1CCOC1
InChIInChI=1S/C13H14N2O3/c1-8-14-11-3-2-9(13(16)17)6-12(11)15(8)10-4-5-18-7-10/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)
InChIKeyMNOKYSQXLSCAOJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.00
Rot. Bonds2

About 2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid

2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid (PubChem CID 82790330) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
PubChem CID82790330
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1C1CCOC1
InChIInChI=1S/C13H14N2O3/c1-8-14-11-3-2-9(13(16)17)6-12(11)15(8)10-4-5-18-7-10/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)
InChIKeyMNOKYSQXLSCAOJ-UHFFFAOYSA-N
XLogP2.00
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid (CID 82790330) is 2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid is Cc1nc2ccc(C(=O)O)cc2n1C1CCOC1.
What is the InChIKey of 2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid?
The InChIKey is MNOKYSQXLSCAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-14-11-3-2-9(13(16)17)6-12(11)15(8)10-4-5-18-7-10/h2-3,6,10H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid?
2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82790330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).