2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride

C11H13ClN2O2 — CID 17368247

IUPAC2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride
SMILESCC(C)c1nc2ccc(C(=O)O)cc2[nH]1.Cl
InChIInChI=1S/C11H12N2O2.ClH/c1-6(2)10-12-8-4-3-7(11(14)15)5-9(8)13-10;/h3-6H,1-2H3,(H,12,13)(H,14,15);1H
InChIKeyNOKFGRAOQSVTBB-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.81
Rot. Bonds2

About 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride

2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride (PubChem CID 17368247) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride
PubChem CID17368247
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride
SMILESCC(C)c1nc2ccc(C(=O)O)cc2[nH]1.Cl
InChIInChI=1S/C11H12N2O2.ClH/c1-6(2)10-12-8-4-3-7(11(14)15)5-9(8)13-10;/h3-6H,1-2H3,(H,12,13)(H,14,15);1H
InChIKeyNOKFGRAOQSVTBB-UHFFFAOYSA-N
XLogP2.81
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R)-1-hydroxyethyl]-3H-benzimidazole-5-carboxylic acid
CID 832002
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CID 96675047
N-(4-acetamidophenyl)-2-propan-2-yl-3H-benzimidazole-5-carboxamide
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N-cyclohexyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 110765621
[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]-phenylmethanone
CID 66263156
1-(2-propan-2-yl-3H-benzimidazol-5-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052731
N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]benzamide
CID 110785727
6-phenyl-2-propan-2-yl-1H-benzimidazole
CID 58158979
[4-(furan-2-carbonyl)piperazin-1-yl]-(2-propan-2-yl-3H-benzimidazol-5-yl)methanone
CID 110801893
2-(1-hydroxy-2-methylpropan-2-yl)-3H-benzimidazole-5-carboxylic acid
CID 62735128
2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid
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2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 2728750

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride?
The IUPAC name of 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride (CID 17368247) is 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride is CC(C)c1nc2ccc(C(=O)O)cc2[nH]1.Cl.
What is the InChIKey of 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride?
The InChIKey is NOKFGRAOQSVTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.ClH/c1-6(2)10-12-8-4-3-7(11(14)15)5-9(8)13-10;/h3-6H,1-2H3,(H,12,13)(H,14,15);1H.
What are the key properties of 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride?
2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride has a molecular weight of 240.69 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 17368247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).