3-benzoylazepan-2-one

C13H15NO2 — CID 569544

IUPAC3-benzoylazepan-2-one
SMILESO=C1NCCCCC1C(=O)c1ccccc1
InChIInChI=1S/C13H15NO2/c15-12(10-6-2-1-3-7-10)11-8-4-5-9-14-13(11)16/h1-3,6-7,11H,4-5,8-9H2,(H,14,16)
InChIKeyFAGGUIDTQQXDSJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.79
Rot. Bonds2

About 3-benzoylazepan-2-one

3-benzoylazepan-2-one (PubChem CID 569544) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-benzoylazepan-2-one.

Molecular Properties

Compound Name3-benzoylazepan-2-one
PubChem CID569544
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-benzoylazepan-2-one
SMILESO=C1NCCCCC1C(=O)c1ccccc1
InChIInChI=1S/C13H15NO2/c15-12(10-6-2-1-3-7-10)11-8-4-5-9-14-13(11)16/h1-3,6-7,11H,4-5,8-9H2,(H,14,16)
InChIKeyFAGGUIDTQQXDSJ-UHFFFAOYSA-N
XLogP1.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzoylazepan-2-one?
The IUPAC name of 3-benzoylazepan-2-one (CID 569544) is 3-benzoylazepan-2-one.
What is the SMILES notation for 3-benzoylazepan-2-one?
The canonical SMILES for 3-benzoylazepan-2-one is O=C1NCCCCC1C(=O)c1ccccc1.
What is the InChIKey of 3-benzoylazepan-2-one?
The InChIKey is FAGGUIDTQQXDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-12(10-6-2-1-3-7-10)11-8-4-5-9-14-13(11)16/h1-3,6-7,11H,4-5,8-9H2,(H,14,16).
What are the key properties of 3-benzoylazepan-2-one?
3-benzoylazepan-2-one has a molecular weight of 217.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoylazepan-2-one is sourced from PubChem (CID 569544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).