3-(4-prop-1-enylimidazol-1-yl)benzoic acid

C13H12N2O2 — CID 174718560

IUPAC3-(4-prop-1-enylimidazol-1-yl)benzoic acid
SMILESCC=Cc1cn(-c2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C13H12N2O2/c1-2-4-11-8-15(9-14-11)12-6-3-5-10(7-12)13(16)17/h2-9H,1H3,(H,16,17)
InChIKeyDOTNBQJGHFXVKH-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.60
Rot. Bonds3

About 3-(4-prop-1-enylimidazol-1-yl)benzoic acid

3-(4-prop-1-enylimidazol-1-yl)benzoic acid (PubChem CID 174718560) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(4-prop-1-enylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-prop-1-enylimidazol-1-yl)benzoic acid
PubChem CID174718560
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-(4-prop-1-enylimidazol-1-yl)benzoic acid
SMILESCC=Cc1cn(-c2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C13H12N2O2/c1-2-4-11-8-15(9-14-11)12-6-3-5-10(7-12)13(16)17/h2-9H,1H3,(H,16,17)
InChIKeyDOTNBQJGHFXVKH-UHFFFAOYSA-N
XLogP2.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-prop-1-enylimidazol-1-yl)benzoic acid?
The IUPAC name of 3-(4-prop-1-enylimidazol-1-yl)benzoic acid (CID 174718560) is 3-(4-prop-1-enylimidazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(4-prop-1-enylimidazol-1-yl)benzoic acid?
The canonical SMILES for 3-(4-prop-1-enylimidazol-1-yl)benzoic acid is CC=Cc1cn(-c2cccc(C(=O)O)c2)cn1.
What is the InChIKey of 3-(4-prop-1-enylimidazol-1-yl)benzoic acid?
The InChIKey is DOTNBQJGHFXVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-4-11-8-15(9-14-11)12-6-3-5-10(7-12)13(16)17/h2-9H,1H3,(H,16,17).
What are the key properties of 3-(4-prop-1-enylimidazol-1-yl)benzoic acid?
3-(4-prop-1-enylimidazol-1-yl)benzoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-prop-1-enylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 174718560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).