3-(5-propan-2-ylimidazol-1-yl)benzoic acid

C13H14N2O2 — CID 82512978

IUPAC3-(5-propan-2-ylimidazol-1-yl)benzoic acid
SMILESCC(C)c1cncn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C13H14N2O2/c1-9(2)12-7-14-8-15(12)11-5-3-4-10(6-11)13(16)17/h3-9H,1-2H3,(H,16,17)
InChIKeyKYOCGJFWZFABCG-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.69
Rot. Bonds3

About 3-(5-propan-2-ylimidazol-1-yl)benzoic acid

3-(5-propan-2-ylimidazol-1-yl)benzoic acid (PubChem CID 82512978) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(5-propan-2-ylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-propan-2-ylimidazol-1-yl)benzoic acid
PubChem CID82512978
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-(5-propan-2-ylimidazol-1-yl)benzoic acid
SMILESCC(C)c1cncn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C13H14N2O2/c1-9(2)12-7-14-8-15(12)11-5-3-4-10(6-11)13(16)17/h3-9H,1-2H3,(H,16,17)
InChIKeyKYOCGJFWZFABCG-UHFFFAOYSA-N
XLogP2.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-propan-2-ylimidazol-1-yl)benzoic acid?
The IUPAC name of 3-(5-propan-2-ylimidazol-1-yl)benzoic acid (CID 82512978) is 3-(5-propan-2-ylimidazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(5-propan-2-ylimidazol-1-yl)benzoic acid?
The canonical SMILES for 3-(5-propan-2-ylimidazol-1-yl)benzoic acid is CC(C)c1cncn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(5-propan-2-ylimidazol-1-yl)benzoic acid?
The InChIKey is KYOCGJFWZFABCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9(2)12-7-14-8-15(12)11-5-3-4-10(6-11)13(16)17/h3-9H,1-2H3,(H,16,17).
What are the key properties of 3-(5-propan-2-ylimidazol-1-yl)benzoic acid?
3-(5-propan-2-ylimidazol-1-yl)benzoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-propan-2-ylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 82512978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).