1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone

C9H13NO2 — CID 23568781

IUPAC1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
SMILESCC(=O)C1=CCCN(C(C)=O)C1
InChIInChI=1S/C9H13NO2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h4H,3,5-6H2,1-2H3
InChIKeyPFTONFBIMCADBY-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.75
Rot. Bonds1

About 1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone

1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone (PubChem CID 23568781) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
PubChem CID23568781
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
SMILESCC(=O)C1=CCCN(C(C)=O)C1
InChIInChI=1S/C9H13NO2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h4H,3,5-6H2,1-2H3
InChIKeyPFTONFBIMCADBY-UHFFFAOYSA-N
XLogP0.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone?
The IUPAC name of 1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone (CID 23568781) is 1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone.
What is the SMILES notation for 1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone?
The canonical SMILES for 1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone is CC(=O)C1=CCCN(C(C)=O)C1.
What is the InChIKey of 1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone?
The InChIKey is PFTONFBIMCADBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h4H,3,5-6H2,1-2H3.
What are the key properties of 1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone?
1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone has a molecular weight of 167.21 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone is sourced from PubChem (CID 23568781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).