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

C14H16N2O3 — CID 82791400

IUPAC2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1CC1CCOC1
InChIInChI=1S/C14H16N2O3/c1-9-15-12-3-2-11(14(17)18)6-13(12)16(9)7-10-4-5-19-8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyUFHIGXWGLDQXGN-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.08
Rot. Bonds3

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

2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 82791400) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID82791400
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1CC1CCOC1
InChIInChI=1S/C14H16N2O3/c1-9-15-12-3-2-11(14(17)18)6-13(12)16(9)7-10-4-5-19-8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyUFHIGXWGLDQXGN-UHFFFAOYSA-N
XLogP2.08
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid
CID 82774632
2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
CID 82790330
2-methyl-3-[(2-methylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 113464060
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
3-(3-cyclopentylpropyl)-2-methylbenzimidazole-5-carboxylic acid
CID 106003502
2-methyl-3-[(2-methylcyclohexyl)methyl]benzimidazole-5-carboxylic acid
CID 82774358
2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791173
3-(cyclopropylmethyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82791209
2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63711769
2-methyl-3-pentylbenzimidazole-5-carboxylic acid
CID 82791290
5-chloro-2-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazo[4,5-b]pyridine
CID 171838815
3-(cyclohexylmethyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82770294

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid (CID 82791400) is 2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid is Cc1nc2ccc(C(=O)O)cc2n1CC1CCOC1.
What is the InChIKey of 2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is UFHIGXWGLDQXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-15-12-3-2-11(14(17)18)6-13(12)16(9)7-10-4-5-19-8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of 2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid?
2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.08, 3 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-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82791400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).