3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoic acid

C13H16N2O2 — CID 3149719

IUPAC3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoic acid
SMILESCCc1nc2ccccc2n1CC(C)C(=O)O
InChIInChI=1S/C13H16N2O2/c1-3-12-14-10-6-4-5-7-11(10)15(12)8-9(2)13(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)
InChIKeyCVVGRNCBKTYVCX-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.32
Rot. Bonds4

About 3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoic acid

3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoic acid (PubChem CID 3149719) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoic acid
PubChem CID3149719
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoic acid
SMILESCCc1nc2ccccc2n1CC(C)C(=O)O
InChIInChI=1S/C13H16N2O2/c1-3-12-14-10-6-4-5-7-11(10)15(12)8-9(2)13(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)
InChIKeyCVVGRNCBKTYVCX-UHFFFAOYSA-N
XLogP2.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoic acid (CID 3149719) is 3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoic acid is CCc1nc2ccccc2n1CC(C)C(=O)O.
What is the InChIKey of 3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoic acid?
The InChIKey is CVVGRNCBKTYVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-12-14-10-6-4-5-7-11(10)15(12)8-9(2)13(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoic acid?
3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 3149719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).