4-[[(E)-4-oxo-4-pyridin-3-ylbut-2-en-2-yl]amino]benzoic acid

C16H14N2O3 — CID 5408044

IUPAC4-[[(E)-4-oxo-4-pyridin-3-ylbut-2-en-2-yl]amino]benzoic acid
SMILESC/C(=C\C(=O)c1cccnc1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H14N2O3/c1-11(9-15(19)13-3-2-8-17-10-13)18-14-6-4-12(5-7-14)16(20)21/h2-10,18H,1H3,(H,20,21)/b11-9+
InChIKeyQFKZTEIHBYVZQC-PKNBQFBNSA-N
MW282.30 g/mol
LogP2.98
Rot. Bonds5

About 4-[[(E)-4-oxo-4-pyridin-3-ylbut-2-en-2-yl]amino]benzoic acid

4-[[(E)-4-oxo-4-pyridin-3-ylbut-2-en-2-yl]amino]benzoic acid (PubChem CID 5408044) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[[(E)-4-oxo-4-pyridin-3-ylbut-2-en-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-4-oxo-4-pyridin-3-ylbut-2-en-2-yl]amino]benzoic acid
PubChem CID5408044
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name4-[[(E)-4-oxo-4-pyridin-3-ylbut-2-en-2-yl]amino]benzoic acid
SMILESC/C(=C\C(=O)c1cccnc1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H14N2O3/c1-11(9-15(19)13-3-2-8-17-10-13)18-14-6-4-12(5-7-14)16(20)21/h2-10,18H,1H3,(H,20,21)/b11-9+
InChIKeyQFKZTEIHBYVZQC-PKNBQFBNSA-N
XLogP2.98
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-oxo-4-pyridin-3-ylbut-2-en-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-4-oxo-4-pyridin-3-ylbut-2-en-2-yl]amino]benzoic acid (CID 5408044) is 4-[[(E)-4-oxo-4-pyridin-3-ylbut-2-en-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-4-oxo-4-pyridin-3-ylbut-2-en-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-4-oxo-4-pyridin-3-ylbut-2-en-2-yl]amino]benzoic acid is C/C(=C\C(=O)c1cccnc1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-4-oxo-4-pyridin-3-ylbut-2-en-2-yl]amino]benzoic acid?
The InChIKey is QFKZTEIHBYVZQC-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-11(9-15(19)13-3-2-8-17-10-13)18-14-6-4-12(5-7-14)16(20)21/h2-10,18H,1H3,(H,20,21)/b11-9+.
What are the key properties of 4-[[(E)-4-oxo-4-pyridin-3-ylbut-2-en-2-yl]amino]benzoic acid?
4-[[(E)-4-oxo-4-pyridin-3-ylbut-2-en-2-yl]amino]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-oxo-4-pyridin-3-ylbut-2-en-2-yl]amino]benzoic acid is sourced from PubChem (CID 5408044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).