3-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid;hydrochloride

C9H13ClN2O2 — CID 70055850

IUPAC3-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid;hydrochloride
SMILESCl.Cn1cnc2c1CC(C(=O)O)CC2
InChIInChI=1S/C9H12N2O2.ClH/c1-11-5-10-7-3-2-6(9(12)13)4-8(7)11;/h5-6H,2-4H2,1H3,(H,12,13);1H
InChIKeyLHVVAVPHSPUKIG-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.03
Rot. Bonds1

About 3-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid;hydrochloride

3-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid;hydrochloride (PubChem CID 70055850) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 3-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid;hydrochloride
PubChem CID70055850
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name3-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid;hydrochloride
SMILESCl.Cn1cnc2c1CC(C(=O)O)CC2
InChIInChI=1S/C9H12N2O2.ClH/c1-11-5-10-7-3-2-6(9(12)13)4-8(7)11;/h5-6H,2-4H2,1H3,(H,12,13);1H
InChIKeyLHVVAVPHSPUKIG-UHFFFAOYSA-N
XLogP1.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid;hydrochloride?
The IUPAC name of 3-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid;hydrochloride (CID 70055850) is 3-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 3-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid;hydrochloride is Cl.Cn1cnc2c1CC(C(=O)O)CC2.
What is the InChIKey of 3-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid;hydrochloride?
The InChIKey is LHVVAVPHSPUKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.ClH/c1-11-5-10-7-3-2-6(9(12)13)4-8(7)11;/h5-6H,2-4H2,1H3,(H,12,13);1H.
What are the key properties of 3-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid;hydrochloride?
3-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid;hydrochloride has a molecular weight of 216.67 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 70055850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).