(3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one

C9H7NO — CID 45079584

IUPAC(3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one
SMILESO=C=C/C=C\c1ccccn1
InChIInChI=1S/C9H7NO/c11-8-4-2-6-9-5-1-3-7-10-9/h1-7H/b6-2-
InChIKeyZZKASSIMEIXERL-KXFIGUGUSA-N
MW145.16 g/mol
LogP1.48
Rot. Bonds2

About (3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one

(3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one (PubChem CID 45079584) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is (3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one.

Molecular Properties

Compound Name(3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one
PubChem CID45079584
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name(3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one
SMILESO=C=C/C=C\c1ccccn1
InChIInChI=1S/C9H7NO/c11-8-4-2-6-9-5-1-3-7-10-9/h1-7H/b6-2-
InChIKeyZZKASSIMEIXERL-KXFIGUGUSA-N
XLogP1.48
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-5-pyridin-2-ylpenta-2,4-dienal
CID 87959329
2-(2-pyridin-2-ylethenyl)pyridine
CID 161029843
2-(2-phenylethenyl)pyridine isocyanate
CID 86740696
5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine
CID 87145403
(1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one
CID 127039581
tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine)
CID 139185658
2-(4-naphthalen-2-ylbuta-1,3-dienyl)pyridine
CID 90870778
2-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pyridine
CID 87145440
2-[2-[3,5-bis(2-pyridin-2-ylethenyl)phenyl]ethenyl]pyridine
CID 5076981
formaldehyde;pyridine-2-carbaldehyde
CID 161262172
5-methyl-2-(4-pyridin-2-ylbuta-1,3-dienyl)pyridine
CID 91023866
2-(4-pyridin-2-ylbuta-1,3-dienyl)quinoline
CID 91436844

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one?
The IUPAC name of (3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one (CID 45079584) is (3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one.
What is the SMILES notation for (3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one?
The canonical SMILES for (3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one is O=C=C/C=C\c1ccccn1.
What is the InChIKey of (3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one?
The InChIKey is ZZKASSIMEIXERL-KXFIGUGUSA-N. The full InChI is InChI=1S/C9H7NO/c11-8-4-2-6-9-5-1-3-7-10-9/h1-7H/b6-2-.
What are the key properties of (3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one?
(3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one has a molecular weight of 145.16 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one is sourced from PubChem (CID 45079584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).