3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid

C13H16N2O3 — CID 82791170

IUPAC3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
SMILESCC(CCO)Cn1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H16N2O3/c1-9(4-5-16)7-15-8-14-11-3-2-10(13(17)18)6-12(11)15/h2-3,6,8-9,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyZMZSQBXRVAYWOM-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.75
Rot. Bonds5

About 3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid

3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid (PubChem CID 82791170) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
PubChem CID82791170
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
SMILESCC(CCO)Cn1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H16N2O3/c1-9(4-5-16)7-15-8-14-11-3-2-10(13(17)18)6-12(11)15/h2-3,6,8-9,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyZMZSQBXRVAYWOM-UHFFFAOYSA-N
XLogP1.75
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid
CID 102907252
3-(5-methylhexyl)benzimidazole-5-carboxylic acid
CID 82790413
3-(carboxymethyl)benzimidazole-5-carboxylic acid
CID 16763194
3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid
CID 113494199
3-(7-methyloctyl)benzimidazole-5-carboxylic acid
CID 107817480
3-(2-ethylhexyl)benzimidazole-5-carboxylic acid
CID 107817484
3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid
CID 82770270
3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid
CID 82791415
3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid
CID 82790795
3-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 82791472
1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 66107156
3-[(4-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 59172196

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid (CID 82791170) is 3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid is CC(CCO)Cn1cnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid?
The InChIKey is ZMZSQBXRVAYWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(4-5-16)7-15-8-14-11-3-2-10(13(17)18)6-12(11)15/h2-3,6,8-9,16H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid?
3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82791170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).