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

C12H12N2O3 — CID 82790331

IUPAC3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2ncn(C3CCOC3)c2c1
InChIInChI=1S/C12H12N2O3/c15-12(16)8-1-2-10-11(5-8)14(7-13-10)9-3-4-17-6-9/h1-2,5,7,9H,3-4,6H2,(H,15,16)
InChIKeyAGQLTXWOCVYJOW-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.70
Rot. Bonds2

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

3-(oxolan-3-yl)benzimidazole-5-carboxylic acid (PubChem CID 82790331) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(oxolan-3-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
PubChem CID82790331
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2ncn(C3CCOC3)c2c1
InChIInChI=1S/C12H12N2O3/c15-12(16)8-1-2-10-11(5-8)14(7-13-10)9-3-4-17-6-9/h1-2,5,7,9H,3-4,6H2,(H,15,16)
InChIKeyAGQLTXWOCVYJOW-UHFFFAOYSA-N
XLogP1.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-cyclopentylpiperidin-4-yl)benzimidazole-5-carboxylic acid
CID 68611173
2-methyl-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
CID 82790330
3-(1-methyl-6-oxopiperidin-3-yl)benzimidazole-5-carboxylic acid
CID 82790720
3-(3-methoxycyclopentyl)benzimidazole-5-carboxylic acid
CID 114118188
3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 82791330
1-(3-cyclopropylbenzimidazol-5-yl)ethanone
CID 83880677
3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791302
3-(oxetan-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 151354727
3-(oxan-3-yl)benzotriazole-5-carboxylic acid
CID 82784419
9-[(3R)-oxolan-3-yl]carbazole-2-carboxylic acid
CID 59626371
1-morpholin-4-ylbenzimidazole-5-carboxylic acid
CID 83019703
1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 80713100

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(oxolan-3-yl)benzimidazole-5-carboxylic acid (CID 82790331) is 3-(oxolan-3-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(oxolan-3-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(oxolan-3-yl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2ncn(C3CCOC3)c2c1.
What is the InChIKey of 3-(oxolan-3-yl)benzimidazole-5-carboxylic acid?
The InChIKey is AGQLTXWOCVYJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-12(16)8-1-2-10-11(5-8)14(7-13-10)9-3-4-17-6-9/h1-2,5,7,9H,3-4,6H2,(H,15,16).
What are the key properties of 3-(oxolan-3-yl)benzimidazole-5-carboxylic acid?
3-(oxolan-3-yl)benzimidazole-5-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82790331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).