4-acetyl-1-methyl-3H-azepin-2-one

C9H11NO2 — CID 19881561

IUPAC4-acetyl-1-methyl-3H-azepin-2-one
SMILESCC(=O)C1=CC=CN(C)C(=O)C1
InChIInChI=1S/C9H11NO2/c1-7(11)8-4-3-5-10(2)9(12)6-8/h3-5H,6H2,1-2H3
InChIKeyFBTMTXCIVHSVKX-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.88
Rot. Bonds1

About 4-acetyl-1-methyl-3H-azepin-2-one

4-acetyl-1-methyl-3H-azepin-2-one (PubChem CID 19881561) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 4-acetyl-1-methyl-3H-azepin-2-one.

Molecular Properties

Compound Name4-acetyl-1-methyl-3H-azepin-2-one
PubChem CID19881561
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name4-acetyl-1-methyl-3H-azepin-2-one
SMILESCC(=O)C1=CC=CN(C)C(=O)C1
InChIInChI=1S/C9H11NO2/c1-7(11)8-4-3-5-10(2)9(12)6-8/h3-5H,6H2,1-2H3
InChIKeyFBTMTXCIVHSVKX-UHFFFAOYSA-N
XLogP0.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-methyl-3H-azepin-2-one?
The IUPAC name of 4-acetyl-1-methyl-3H-azepin-2-one (CID 19881561) is 4-acetyl-1-methyl-3H-azepin-2-one.
What is the SMILES notation for 4-acetyl-1-methyl-3H-azepin-2-one?
The canonical SMILES for 4-acetyl-1-methyl-3H-azepin-2-one is CC(=O)C1=CC=CN(C)C(=O)C1.
What is the InChIKey of 4-acetyl-1-methyl-3H-azepin-2-one?
The InChIKey is FBTMTXCIVHSVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7(11)8-4-3-5-10(2)9(12)6-8/h3-5H,6H2,1-2H3.
What are the key properties of 4-acetyl-1-methyl-3H-azepin-2-one?
4-acetyl-1-methyl-3H-azepin-2-one has a molecular weight of 165.19 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-methyl-3H-azepin-2-one is sourced from PubChem (CID 19881561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).