3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid

C15H12N2O3 — CID 76907802

IUPAC3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NC(=O)c2ccncc2)c1
InChIInChI=1S/C15H12N2O3/c18-14(19)5-4-11-2-1-3-13(10-11)17-15(20)12-6-8-16-9-7-12/h1-10H,(H,17,20)(H,18,19)
InChIKeyAKNMXKHGNVOUJE-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.43
Rot. Bonds4

About 3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid

3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 76907802) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID76907802
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NC(=O)c2ccncc2)c1
InChIInChI=1S/C15H12N2O3/c18-14(19)5-4-11-2-1-3-13(10-11)17-15(20)12-6-8-16-9-7-12/h1-10H,(H,17,20)(H,18,19)
InChIKeyAKNMXKHGNVOUJE-UHFFFAOYSA-N
XLogP2.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-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

Related Compounds

N-[3-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 2832490
(E)-3-[3-(pyrimidin-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340564
3-[3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907591
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
(E)-3-[3-[(2,5-dichlorobenzoyl)amino]phenyl]prop-2-enoic acid
CID 91682890
(E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide
CID 139061792
(E)-3-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115339104
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid
CID 76907421
3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77004222
N-(3-pyridin-4-ylphenyl)pyridine-4-carboxamide
CID 166320523
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939

Frequently Asked Questions

What is the IUPAC name of 3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid (CID 76907802) is 3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(NC(=O)c2ccncc2)c1.
What is the InChIKey of 3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is AKNMXKHGNVOUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-14(19)5-4-11-2-1-3-13(10-11)17-15(20)12-6-8-16-9-7-12/h1-10H,(H,17,20)(H,18,19).
What are the key properties of 3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid?
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).