2,4-dihydroazepin-3-one

C6H7NO — CID 68719839

IUPAC2,4-dihydroazepin-3-one
SMILESO=C1CC=CC=NC1
InChIInChI=1S/C6H7NO/c8-6-3-1-2-4-7-5-6/h1-2,4H,3,5H2
InChIKeyQODCWFKPOCIHEO-UHFFFAOYSA-N
MW109.13 g/mol
LogP0.59
Rot. Bonds

About 2,4-dihydroazepin-3-one

2,4-dihydroazepin-3-one (PubChem CID 68719839) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 2,4-dihydroazepin-3-one.

Molecular Properties

Compound Name2,4-dihydroazepin-3-one
PubChem CID68719839
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name2,4-dihydroazepin-3-one
SMILESO=C1CC=CC=NC1
InChIInChI=1S/C6H7NO/c8-6-3-1-2-4-7-5-6/h1-2,4H,3,5H2
InChIKeyQODCWFKPOCIHEO-UHFFFAOYSA-N
XLogP0.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroazepin-3-one?
The IUPAC name of 2,4-dihydroazepin-3-one (CID 68719839) is 2,4-dihydroazepin-3-one.
What is the SMILES notation for 2,4-dihydroazepin-3-one?
The canonical SMILES for 2,4-dihydroazepin-3-one is O=C1CC=CC=NC1.
What is the InChIKey of 2,4-dihydroazepin-3-one?
The InChIKey is QODCWFKPOCIHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c8-6-3-1-2-4-7-5-6/h1-2,4H,3,5H2.
What are the key properties of 2,4-dihydroazepin-3-one?
2,4-dihydroazepin-3-one has a molecular weight of 109.13 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroazepin-3-one is sourced from PubChem (CID 68719839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).