1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one

C13H12N2O2 — CID 118679072

IUPAC1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESO=C1C=CCCN1C(=O)/C=C/c1cccnc1
InChIInChI=1S/C13H12N2O2/c16-12-5-1-2-9-15(12)13(17)7-6-11-4-3-8-14-10-11/h1,3-8,10H,2,9H2/b7-6+
InChIKeyXCJUYJNIKZHPBJ-VOTSOKGWSA-N
MW228.25 g/mol
LogP1.41
Rot. Bonds2

About 1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one

1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one (PubChem CID 118679072) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one
PubChem CID118679072
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESO=C1C=CCCN1C(=O)/C=C/c1cccnc1
InChIInChI=1S/C13H12N2O2/c16-12-5-1-2-9-15(12)13(17)7-6-11-4-3-8-14-10-11/h1,3-8,10H,2,9H2/b7-6+
InChIKeyXCJUYJNIKZHPBJ-VOTSOKGWSA-N
XLogP1.41
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-pyridazin-3-ylprop-2-enoyl)-2,3-dihydropyridin-6-one
CID 155338510
1-(3-pyridin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one
CID 155645985
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288
1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one
CID 155645995
1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 130376318
1-(3-pyridin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one
CID 155645991
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 103900724
1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 71870518
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
1-[(E)-3-[3-[2-(oxan-4-yl)ethoxy]phenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 170564757
1-(3-isoquinolin-4-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one
CID 155645981

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one?
The IUPAC name of 1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one (CID 118679072) is 1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one is O=C1C=CCCN1C(=O)/C=C/c1cccnc1.
What is the InChIKey of 1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one?
The InChIKey is XCJUYJNIKZHPBJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-12-5-1-2-9-15(12)13(17)7-6-11-4-3-8-14-10-11/h1,3-8,10H,2,9H2/b7-6+.
What are the key properties of 1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one?
1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one has a molecular weight of 228.25 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-pyridin-3-ylprop-2-enoyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 118679072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).