2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride

C11H17ClN2O2 — CID 66686591

IUPAC2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride
SMILESCC(C)c1nc2c([nH]1)CC(C(=O)O)CC2.Cl
InChIInChI=1S/C11H16N2O2.ClH/c1-6(2)10-12-8-4-3-7(11(14)15)5-9(8)13-10;/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15);1H
InChIKeyDDYVYDJWBOANHZ-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.14
Rot. Bonds2

About 2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride

2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride (PubChem CID 66686591) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride
PubChem CID66686591
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride
SMILESCC(C)c1nc2c([nH]1)CC(C(=O)O)CC2.Cl
InChIInChI=1S/C11H16N2O2.ClH/c1-6(2)10-12-8-4-3-7(11(14)15)5-9(8)13-10;/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15);1H
InChIKeyDDYVYDJWBOANHZ-UHFFFAOYSA-N
XLogP2.14
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride?
The IUPAC name of 2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride (CID 66686591) is 2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride is CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2.Cl.
What is the InChIKey of 2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride?
The InChIKey is DDYVYDJWBOANHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2.ClH/c1-6(2)10-12-8-4-3-7(11(14)15)5-9(8)13-10;/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15);1H.
What are the key properties of 2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride?
2-propan-2-yl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride has a molecular weight of 244.72 g/mol, XLogP of 2.14, 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-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 66686591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).