2-(hydroxymethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride

C9H9ClN2O3 — CID 11834417

IUPAC2-(hydroxymethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2nc(CO)[nH]c2c1
InChIInChI=1S/C9H8N2O3.ClH/c12-4-8-10-6-2-1-5(9(13)14)3-7(6)11-8;/h1-3,12H,4H2,(H,10,11)(H,13,14);1H
InChIKeyRYJIVFLZDLNRMU-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.18
Rot. Bonds2

About 2-(hydroxymethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride

2-(hydroxymethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride (PubChem CID 11834417) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.63 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-(hydroxymethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride
PubChem CID11834417
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC Name2-(hydroxymethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2nc(CO)[nH]c2c1
InChIInChI=1S/C9H8N2O3.ClH/c12-4-8-10-6-2-1-5(9(13)14)3-7(6)11-8;/h1-3,12H,4H2,(H,10,11)(H,13,14);1H
InChIKeyRYJIVFLZDLNRMU-UHFFFAOYSA-N
XLogP1.18
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride?
The IUPAC name of 2-(hydroxymethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride (CID 11834417) is 2-(hydroxymethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-(hydroxymethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 2-(hydroxymethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride is Cl.O=C(O)c1ccc2nc(CO)[nH]c2c1.
What is the InChIKey of 2-(hydroxymethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride?
The InChIKey is RYJIVFLZDLNRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3.ClH/c12-4-8-10-6-2-1-5(9(13)14)3-7(6)11-8;/h1-3,12H,4H2,(H,10,11)(H,13,14);1H.
What are the key properties of 2-(hydroxymethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride?
2-(hydroxymethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride has a molecular weight of 228.63 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3H-benzimidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 11834417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).