2-(3-hydroxybutyl)-3H-benzimidazole-5-carboxylic acid

C12H14N2O3 — CID 653756

IUPAC2-(3-hydroxybutyl)-3H-benzimidazole-5-carboxylic acid
SMILESCC(O)CCc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C12H14N2O3/c1-7(15)2-5-11-13-9-4-3-8(12(16)17)6-10(9)14-11/h3-4,6-7,15H,2,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyNUEQRBGDMHCABN-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.57
Rot. Bonds4

About 2-(3-hydroxybutyl)-3H-benzimidazole-5-carboxylic acid

2-(3-hydroxybutyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 653756) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-(3-hydroxybutyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-hydroxybutyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID653756
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Name2-(3-hydroxybutyl)-3H-benzimidazole-5-carboxylic acid
SMILESCC(O)CCc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C12H14N2O3/c1-7(15)2-5-11-13-9-4-3-8(12(16)17)6-10(9)14-11/h3-4,6-7,15H,2,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyNUEQRBGDMHCABN-UHFFFAOYSA-N
XLogP1.57
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(3-hydroxybutyl)-3H-benzimidazole-5-carboxylic acid (CID 653756) is 2-(3-hydroxybutyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-hydroxybutyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(3-hydroxybutyl)-3H-benzimidazole-5-carboxylic acid is CC(O)CCc1nc2ccc(C(=O)O)cc2[nH]1.
What is the InChIKey of 2-(3-hydroxybutyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is NUEQRBGDMHCABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7(15)2-5-11-13-9-4-3-8(12(16)17)6-10(9)14-11/h3-4,6-7,15H,2,5H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-(3-hydroxybutyl)-3H-benzimidazole-5-carboxylic acid?
2-(3-hydroxybutyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 234.26 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 653756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).