1-(4H-azepin-2-yl)ethanone

C8H9NO — CID 129215879

IUPAC1-(4H-azepin-2-yl)ethanone
SMILESCC(=O)C1=CCC=CC=N1
InChIInChI=1S/C8H9NO/c1-7(10)8-5-3-2-4-6-9-8/h2,4-6H,3H2,1H3
InChIKeyAPOAJTNHKCOOPG-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.49
Rot. Bonds1

About 1-(4H-azepin-2-yl)ethanone

1-(4H-azepin-2-yl)ethanone (PubChem CID 129215879) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 1-(4H-azepin-2-yl)ethanone.

Molecular Properties

Compound Name1-(4H-azepin-2-yl)ethanone
PubChem CID129215879
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name1-(4H-azepin-2-yl)ethanone
SMILESCC(=O)C1=CCC=CC=N1
InChIInChI=1S/C8H9NO/c1-7(10)8-5-3-2-4-6-9-8/h2,4-6H,3H2,1H3
InChIKeyAPOAJTNHKCOOPG-UHFFFAOYSA-N
XLogP1.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4H-azepin-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4H-azepin-2-yl)ethanone?
The IUPAC name of 1-(4H-azepin-2-yl)ethanone (CID 129215879) is 1-(4H-azepin-2-yl)ethanone.
What is the SMILES notation for 1-(4H-azepin-2-yl)ethanone?
The canonical SMILES for 1-(4H-azepin-2-yl)ethanone is CC(=O)C1=CCC=CC=N1.
What is the InChIKey of 1-(4H-azepin-2-yl)ethanone?
The InChIKey is APOAJTNHKCOOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-7(10)8-5-3-2-4-6-9-8/h2,4-6H,3H2,1H3.
What are the key properties of 1-(4H-azepin-2-yl)ethanone?
1-(4H-azepin-2-yl)ethanone has a molecular weight of 135.17 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4H-azepin-2-yl)ethanone is sourced from PubChem (CID 129215879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).