4-acetyl-1,3-dihydroazepin-2-one

C8H9NO2 — CID 13253304

IUPAC4-acetyl-1,3-dihydroazepin-2-one
SMILESCC(=O)C1=CC=CNC(=O)C1
InChIInChI=1S/C8H9NO2/c1-6(10)7-3-2-4-9-8(11)5-7/h2-4H,5H2,1H3,(H,9,11)
InChIKeyPWHLIIHUCKYHPU-UHFFFAOYSA-N
MW151.16 g/mol
LogP0.54
Rot. Bonds1

About 4-acetyl-1,3-dihydroazepin-2-one

4-acetyl-1,3-dihydroazepin-2-one (PubChem CID 13253304) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 4-acetyl-1,3-dihydroazepin-2-one.

Molecular Properties

Compound Name4-acetyl-1,3-dihydroazepin-2-one
PubChem CID13253304
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name4-acetyl-1,3-dihydroazepin-2-one
SMILESCC(=O)C1=CC=CNC(=O)C1
InChIInChI=1S/C8H9NO2/c1-6(10)7-3-2-4-9-8(11)5-7/h2-4H,5H2,1H3,(H,9,11)
InChIKeyPWHLIIHUCKYHPU-UHFFFAOYSA-N
XLogP0.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1,3-dihydroazepin-2-one?
The IUPAC name of 4-acetyl-1,3-dihydroazepin-2-one (CID 13253304) is 4-acetyl-1,3-dihydroazepin-2-one.
What is the SMILES notation for 4-acetyl-1,3-dihydroazepin-2-one?
The canonical SMILES for 4-acetyl-1,3-dihydroazepin-2-one is CC(=O)C1=CC=CNC(=O)C1.
What is the InChIKey of 4-acetyl-1,3-dihydroazepin-2-one?
The InChIKey is PWHLIIHUCKYHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-6(10)7-3-2-4-9-8(11)5-7/h2-4H,5H2,1H3,(H,9,11).
What are the key properties of 4-acetyl-1,3-dihydroazepin-2-one?
4-acetyl-1,3-dihydroazepin-2-one has a molecular weight of 151.16 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1,3-dihydroazepin-2-one is sourced from PubChem (CID 13253304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).