(E)-4-pyridin-3-ylbut-3-enoic acid

C9H9NO2 — CID 5478892

IUPAC(E)-4-pyridin-3-ylbut-3-enoic acid
SMILESO=C(O)C/C=C/c1cccnc1
InChIInChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/b3-1+
InChIKeyMHVJWSPYMHAALE-HNQUOIGGSA-N
MW163.18 g/mol
LogP1.57
Rot. Bonds3

About (E)-4-pyridin-3-ylbut-3-enoic acid

(E)-4-pyridin-3-ylbut-3-enoic acid (PubChem CID 5478892) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is (E)-4-pyridin-3-ylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-pyridin-3-ylbut-3-enoic acid
PubChem CID5478892
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name(E)-4-pyridin-3-ylbut-3-enoic acid
SMILESO=C(O)C/C=C/c1cccnc1
InChIInChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/b3-1+
InChIKeyMHVJWSPYMHAALE-HNQUOIGGSA-N
XLogP1.57
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (E)-4-pyridin-3-ylbut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-pyridin-3-ylbut-3-enoic acid?
The IUPAC name of (E)-4-pyridin-3-ylbut-3-enoic acid (CID 5478892) is (E)-4-pyridin-3-ylbut-3-enoic acid.
What is the SMILES notation for (E)-4-pyridin-3-ylbut-3-enoic acid?
The canonical SMILES for (E)-4-pyridin-3-ylbut-3-enoic acid is O=C(O)C/C=C/c1cccnc1.
What is the InChIKey of (E)-4-pyridin-3-ylbut-3-enoic acid?
The InChIKey is MHVJWSPYMHAALE-HNQUOIGGSA-N. The full InChI is InChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/b3-1+.
What are the key properties of (E)-4-pyridin-3-ylbut-3-enoic acid?
(E)-4-pyridin-3-ylbut-3-enoic acid has a molecular weight of 163.18 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-pyridin-3-ylbut-3-enoic acid is sourced from PubChem (CID 5478892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).