1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid

C15H18N2O3 — CID 80713100

IUPAC1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2cc(C(=O)O)ccc2n1C1CCOC1
InChIInChI=1S/C15H18N2O3/c1-9(2)14-16-12-7-10(15(18)19)3-4-13(12)17(14)11-5-6-20-8-11/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyGEJKDMXOJDKAEC-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.82
Rot. Bonds3

About 1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid

1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 80713100) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
PubChem CID80713100
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2cc(C(=O)O)ccc2n1C1CCOC1
InChIInChI=1S/C15H18N2O3/c1-9(2)14-16-12-7-10(15(18)19)3-4-13(12)17(14)11-5-6-20-8-11/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyGEJKDMXOJDKAEC-UHFFFAOYSA-N
XLogP2.82
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid (CID 80713100) is 1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid is CC(C)c1nc2cc(C(=O)O)ccc2n1C1CCOC1.
What is the InChIKey of 1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is GEJKDMXOJDKAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9(2)14-16-12-7-10(15(18)19)3-4-13(12)17(14)11-5-6-20-8-11/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,18,19).
What are the key properties of 1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 80713100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).