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

C11H12N2O2 — CID 820745

IUPAC2-propan-2-yl-3H-benzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C11H12N2O2/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)
InChIKeyCTKJAGJXHFWLPG-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.38
Rot. Bonds2

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

2-propan-2-yl-3H-benzimidazole-5-carboxylic acid (PubChem CID 820745) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-3H-benzimidazole-5-carboxylic acid
PubChem CID820745
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name2-propan-2-yl-3H-benzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C11H12N2O2/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)
InChIKeyCTKJAGJXHFWLPG-UHFFFAOYSA-N
XLogP2.38
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.38
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-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid (CID 820745) is 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid is CC(C)c1nc2ccc(C(=O)O)cc2[nH]1.
What is the InChIKey of 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid?
The InChIKey is CTKJAGJXHFWLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/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).
What are the key properties of 2-propan-2-yl-3H-benzimidazole-5-carboxylic acid?
2-propan-2-yl-3H-benzimidazole-5-carboxylic acid has a molecular weight of 204.23 g/mol, XLogP of 2.38, 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 is sourced from PubChem (CID 820745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).