3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid

C13H16N2O3 — CID 82790795

IUPAC3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid
SMILESCC(C)C(CO)n1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H16N2O3/c1-8(2)12(6-16)15-7-14-10-4-3-9(13(17)18)5-11(10)15/h3-5,7-8,12,16H,6H2,1-2H3,(H,17,18)
InChIKeyZCMTWAWZJUBAJK-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.92
Rot. Bonds4

About 3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid

3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid (PubChem CID 82790795) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid
PubChem CID82790795
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid
SMILESCC(C)C(CO)n1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H16N2O3/c1-8(2)12(6-16)15-7-14-10-4-3-9(13(17)18)5-11(10)15/h3-5,7-8,12,16H,6H2,1-2H3,(H,17,18)
InChIKeyZCMTWAWZJUBAJK-UHFFFAOYSA-N
XLogP1.92
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid (CID 82790795) is 3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid is CC(C)C(CO)n1cnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid?
The InChIKey is ZCMTWAWZJUBAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(2)12(6-16)15-7-14-10-4-3-9(13(17)18)5-11(10)15/h3-5,7-8,12,16H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid?
3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82790795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).