1-(2-methoxy-3H-azepin-5-yl)ethanone

C9H11NO2 — CID 13253302

IUPAC1-(2-methoxy-3H-azepin-5-yl)ethanone
SMILESCOC1=NC=CC(C(C)=O)=CC1
InChIInChI=1S/C9H11NO2/c1-7(11)8-3-4-9(12-2)10-6-5-8/h3,5-6H,4H2,1-2H3
InChIKeyMTBAMAKNJYLXLU-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.46
Rot. Bonds1

About 1-(2-methoxy-3H-azepin-5-yl)ethanone

1-(2-methoxy-3H-azepin-5-yl)ethanone (PubChem CID 13253302) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-(2-methoxy-3H-azepin-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-methoxy-3H-azepin-5-yl)ethanone
PubChem CID13253302
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1-(2-methoxy-3H-azepin-5-yl)ethanone
SMILESCOC1=NC=CC(C(C)=O)=CC1
InChIInChI=1S/C9H11NO2/c1-7(11)8-3-4-9(12-2)10-6-5-8/h3,5-6H,4H2,1-2H3
InChIKeyMTBAMAKNJYLXLU-UHFFFAOYSA-N
XLogP1.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2-methoxy-3H-azepin-5-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-(2-methoxy-3H-azepin-5-yl)ethanone?
The IUPAC name of 1-(2-methoxy-3H-azepin-5-yl)ethanone (CID 13253302) is 1-(2-methoxy-3H-azepin-5-yl)ethanone.
What is the SMILES notation for 1-(2-methoxy-3H-azepin-5-yl)ethanone?
The canonical SMILES for 1-(2-methoxy-3H-azepin-5-yl)ethanone is COC1=NC=CC(C(C)=O)=CC1.
What is the InChIKey of 1-(2-methoxy-3H-azepin-5-yl)ethanone?
The InChIKey is MTBAMAKNJYLXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7(11)8-3-4-9(12-2)10-6-5-8/h3,5-6H,4H2,1-2H3.
What are the key properties of 1-(2-methoxy-3H-azepin-5-yl)ethanone?
1-(2-methoxy-3H-azepin-5-yl)ethanone has a molecular weight of 165.19 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3H-azepin-5-yl)ethanone is sourced from PubChem (CID 13253302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).