3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid

C12H14N2O2 — CID 4994109

IUPAC3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C12H14N2O2/c1-12(2,11(15)16)7-10-13-8-5-3-4-6-9(8)14-10/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYJOYXRINXOHSNM-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.22
Rot. Bonds3

About 3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid

3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 4994109) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid
PubChem CID4994109
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C12H14N2O2/c1-12(2,11(15)16)7-10-13-8-5-3-4-6-9(8)14-10/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYJOYXRINXOHSNM-UHFFFAOYSA-N
XLogP2.22
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid (CID 4994109) is 3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is YJOYXRINXOHSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2,11(15)16)7-10-13-8-5-3-4-6-9(8)14-10/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid?
3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 218.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 4994109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).