(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid

C9H7NO3 — CID 167311390

IUPAC(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)c1cccnc1
InChIInChI=1S/C9H7NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-6H,(H,12,13)/b4-3-
InChIKeyQUXOSVRKGMZFHW-ARJAWSKDSA-N
MW177.16 g/mol
LogP0.91
Rot. Bonds3

About (Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid

(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid (PubChem CID 167311390) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is (Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
PubChem CID167311390
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)c1cccnc1
InChIInChI=1S/C9H7NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-6H,(H,12,13)/b4-3-
InChIKeyQUXOSVRKGMZFHW-ARJAWSKDSA-N
XLogP0.91
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 53427422
acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)
CID 134081608
3-cyclopropyl-1-pyridin-3-ylprop-2-en-1-one
CID 123858410
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
(E)-3-(2-bromophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7946379
3-(2-bromophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 78574297
(E)-3-pyridin-2-yl-1-pyridin-3-ylprop-2-en-1-one
CID 19553305
(2E,4E)-5-pyridin-3-ylhexa-2,4-dienoic acid
CID 116822591
3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one
CID 68572096
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
CID 157283677
CID 157283677
nickel;pyridine-3-carboxylic acid
CID 174049937

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid (CID 167311390) is (Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid is O=C(O)/C=C\C(=O)c1cccnc1.
What is the InChIKey of (Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid?
The InChIKey is QUXOSVRKGMZFHW-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H7NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-6H,(H,12,13)/b4-3-.
What are the key properties of (Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid?
(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid has a molecular weight of 177.16 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid is sourced from PubChem (CID 167311390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).