1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one

C14H16N2O2 — CID 17389782

IUPAC1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one
SMILESC=CN1CCCCC(C(=O)c2ccncc2)C1=O
InChIInChI=1S/C14H16N2O2/c1-2-16-10-4-3-5-12(14(16)18)13(17)11-6-8-15-9-7-11/h2,6-9,12H,1,3-5,10H2
InChIKeyOUXUWUZGOHBWLA-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.04
Rot. Bonds3

About 1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one

1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one (PubChem CID 17389782) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one.

Molecular Properties

Compound Name1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one
PubChem CID17389782
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one
SMILESC=CN1CCCCC(C(=O)c2ccncc2)C1=O
InChIInChI=1S/C14H16N2O2/c1-2-16-10-4-3-5-12(14(16)18)13(17)11-6-8-15-9-7-11/h2,6-9,12H,1,3-5,10H2
InChIKeyOUXUWUZGOHBWLA-UHFFFAOYSA-N
XLogP2.04
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(pyridine-4-carbonyl)cyclohexan-1-one
CID 10560075
3-(cyclohexanecarbonyl)-1-ethenylpyrrolidin-2-one
CID 131332801
1-ethenyl-2-oxopyrrolidine-3-carboxamide
CID 134257442
1-ethenyl-3-ethylazepan-2-one
CID 18935097
4-ethenylpyridine;1-ethenylpyrrolidin-2-one;prop-2-enamide
CID 158831173
pyridin-4-yl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 55111214
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 95841606
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone
CID 99934532
N'-(cyclohexanecarbonyl)pyridine-4-carbohydrazide
CID 782647
[1-(2-methylpropyl)piperidin-4-yl]-pyridin-4-ylmethanone
CID 174877965
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one?
The IUPAC name of 1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one (CID 17389782) is 1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one.
What is the SMILES notation for 1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one?
The canonical SMILES for 1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one is C=CN1CCCCC(C(=O)c2ccncc2)C1=O.
What is the InChIKey of 1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one?
The InChIKey is OUXUWUZGOHBWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-16-10-4-3-5-12(14(16)18)13(17)11-6-8-15-9-7-11/h2,6-9,12H,1,3-5,10H2.
What are the key properties of 1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one?
1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one has a molecular weight of 244.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-(pyridine-4-carbonyl)azepan-2-one is sourced from PubChem (CID 17389782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).