2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid

C13H16N2O2 — CID 83895169

IUPAC2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1cccc2ncn(C(C)C)c12
InChIInChI=1S/C13H16N2O2/c1-8(2)15-7-14-11-6-4-5-10(12(11)15)9(3)13(16)17/h4-9H,1-3H3,(H,16,17)
InChIKeyJYZOODKAPFNAOQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.81
Rot. Bonds3

About 2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid

2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid (PubChem CID 83895169) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid
PubChem CID83895169
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1cccc2ncn(C(C)C)c12
InChIInChI=1S/C13H16N2O2/c1-8(2)15-7-14-11-6-4-5-10(12(11)15)9(3)13(16)17/h4-9H,1-3H3,(H,16,17)
InChIKeyJYZOODKAPFNAOQ-UHFFFAOYSA-N
XLogP2.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid?
The IUPAC name of 2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid (CID 83895169) is 2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid?
The canonical SMILES for 2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid is CC(C(=O)O)c1cccc2ncn(C(C)C)c12.
What is the InChIKey of 2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid?
The InChIKey is JYZOODKAPFNAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8(2)15-7-14-11-6-4-5-10(12(11)15)9(3)13(16)17/h4-9H,1-3H3,(H,16,17).
What are the key properties of 2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid?
2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-ylbenzimidazol-4-yl)propanoic acid is sourced from PubChem (CID 83895169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).