2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid

C12H14N2O4 — CID 46308423

IUPAC2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(CO)n2CCCO
InChIInChI=1S/C12H14N2O4/c15-5-1-4-14-10-3-2-8(12(17)18)6-9(10)13-11(14)7-16/h2-3,6,15-16H,1,4-5,7H2,(H,17,18)
InChIKeyIMDSRAZBDCFRMD-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.61
Rot. Bonds5

About 2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid

2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid (PubChem CID 46308423) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid
PubChem CID46308423
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(CO)n2CCCO
InChIInChI=1S/C12H14N2O4/c15-5-1-4-14-10-3-2-8(12(17)18)6-9(10)13-11(14)7-16/h2-3,6,15-16H,1,4-5,7H2,(H,17,18)
InChIKeyIMDSRAZBDCFRMD-UHFFFAOYSA-N
XLogP0.61
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid (CID 46308423) is 2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(CO)n2CCCO.
What is the InChIKey of 2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid?
The InChIKey is IMDSRAZBDCFRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-5-1-4-14-10-3-2-8(12(17)18)6-9(10)13-11(14)7-16/h2-3,6,15-16H,1,4-5,7H2,(H,17,18).
What are the key properties of 2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid?
2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 46308423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).