1-(2H-pyridin-1-yl)ethanone

C7H9NO — CID 13319478

IUPAC1-(2H-pyridin-1-yl)ethanone
SMILESCC(=O)N1C=CC=CC1
InChIInChI=1S/C7H9NO/c1-7(9)8-5-3-2-4-6-8/h2-5H,6H2,1H3
InChIKeySCVJDLUEAQOVOI-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.92
Rot. Bonds

About 1-(2H-pyridin-1-yl)ethanone

1-(2H-pyridin-1-yl)ethanone (PubChem CID 13319478) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 1-(2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2H-pyridin-1-yl)ethanone
PubChem CID13319478
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name1-(2H-pyridin-1-yl)ethanone
SMILESCC(=O)N1C=CC=CC1
InChIInChI=1S/C7H9NO/c1-7(9)8-5-3-2-4-6-8/h2-5H,6H2,1H3
InChIKeySCVJDLUEAQOVOI-UHFFFAOYSA-N
XLogP0.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-pyridin-1-yl)ethanone?
The IUPAC name of 1-(2H-pyridin-1-yl)ethanone (CID 13319478) is 1-(2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 1-(2H-pyridin-1-yl)ethanone?
The canonical SMILES for 1-(2H-pyridin-1-yl)ethanone is CC(=O)N1C=CC=CC1.
What is the InChIKey of 1-(2H-pyridin-1-yl)ethanone?
The InChIKey is SCVJDLUEAQOVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-7(9)8-5-3-2-4-6-8/h2-5H,6H2,1H3.
What are the key properties of 1-(2H-pyridin-1-yl)ethanone?
1-(2H-pyridin-1-yl)ethanone has a molecular weight of 123.15 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 13319478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).