1-(1,4-dihydropyridin-3-yl)ethanone

C7H9NO — CID 139699882

IUPAC1-(1,4-dihydropyridin-3-yl)ethanone
SMILESCC(=O)C1=CNC=CC1
InChIInChI=1S/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2,4-5,8H,3H2,1H3
InChIKeyZECLLOCJOFICBT-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.97
Rot. Bonds1

About 1-(1,4-dihydropyridin-3-yl)ethanone

1-(1,4-dihydropyridin-3-yl)ethanone (PubChem CID 139699882) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 1-(1,4-dihydropyridin-3-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-dihydropyridin-3-yl)ethanone
PubChem CID139699882
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name1-(1,4-dihydropyridin-3-yl)ethanone
SMILESCC(=O)C1=CNC=CC1
InChIInChI=1S/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2,4-5,8H,3H2,1H3
InChIKeyZECLLOCJOFICBT-UHFFFAOYSA-N
XLogP0.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Methylpyridin-4-ol
CID 2762918
1-(4-Hydroxypyridin-3-yl)ethan-1-one
CID 12793030
3-Ethylpyridin-4-OL
CID 15534895
2-Bromo-5-methylpyridin-4-ol
CID 53764584
2-Chloro-5-methylpyridin-4-ol
CID 71758064
3-(Propan-2-yl)pyridin-4-ol
CID 72221874
3-(Aminomethyl)pyridin-4-ol
CID 72226358
2-[1-Methylamino-meth-(E)-ylidene]-cyclopentanone
CID 13759714
(Z)-1-Methylamino-pent-1-en-3-one
CID 23278648
2-[1-Methylamino-meth-(Z)-ylidene]-cyclopentanone
CID 58502665
1-(1-methyl-4H-pyridin-3-yl)ethanone
CID 13522963
Ethanone, 1-(1,4-dihydro-4-methyl-3-pyridinyl)-
CID 45085473

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dihydropyridin-3-yl)ethanone?
The IUPAC name of 1-(1,4-dihydropyridin-3-yl)ethanone (CID 139699882) is 1-(1,4-dihydropyridin-3-yl)ethanone.
What is the SMILES notation for 1-(1,4-dihydropyridin-3-yl)ethanone?
The canonical SMILES for 1-(1,4-dihydropyridin-3-yl)ethanone is CC(=O)C1=CNC=CC1.
What is the InChIKey of 1-(1,4-dihydropyridin-3-yl)ethanone?
The InChIKey is ZECLLOCJOFICBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2,4-5,8H,3H2,1H3.
What are the key properties of 1-(1,4-dihydropyridin-3-yl)ethanone?
1-(1,4-dihydropyridin-3-yl)ethanone has a molecular weight of 123.15 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dihydropyridin-3-yl)ethanone is sourced from PubChem (CID 139699882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).