3-(3-oxocyclohexen-1-yl)azepin-2-one

C12H11NO2 — CID 57257315

IUPAC3-(3-oxocyclohexen-1-yl)azepin-2-one
SMILESO=C1C=C(c2ccccnc2=O)CCC1
InChIInChI=1S/C12H11NO2/c14-10-5-3-4-9(8-10)11-6-1-2-7-13-12(11)15/h1-2,6-8H,3-5H2
InChIKeyMPXHGXGWSNTLMM-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.58
Rot. Bonds1

About 3-(3-oxocyclohexen-1-yl)azepin-2-one

3-(3-oxocyclohexen-1-yl)azepin-2-one (PubChem CID 57257315) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is 3-(3-oxocyclohexen-1-yl)azepin-2-one.

Molecular Properties

Compound Name3-(3-oxocyclohexen-1-yl)azepin-2-one
PubChem CID57257315
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name3-(3-oxocyclohexen-1-yl)azepin-2-one
SMILESO=C1C=C(c2ccccnc2=O)CCC1
InChIInChI=1S/C12H11NO2/c14-10-5-3-4-9(8-10)11-6-1-2-7-13-12(11)15/h1-2,6-8H,3-5H2
InChIKeyMPXHGXGWSNTLMM-UHFFFAOYSA-N
XLogP1.58
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-Dihydro-3-benzazepin-6-one
CID 70203070
2,9-Dihydro-3-benzazepin-6-one
CID 70203073
4-Pentylpyridine-2,3-dione
CID 77379890
3-Dodecylazepin-2-one
CID 141035638
3-Dodecanoylazepin-2-one
CID 153528148
1-(2-Oxopyrrol-3-yl)heptane-2,4-dione
CID 167557917
3-(2-Oxopentyl)pyrrol-2-one
CID 167567557
3-(2-Oxoheptyl)pyrrol-2-one
CID 167595100
3-(2-Oxononyl)pyrrol-2-one
CID 167616208
3-(2-Oxoundecyl)pyrrol-2-one
CID 167698261
Indeno[5,4-f]isoquinolin-6-one
CID 175022970
Benzo[f]isoquinoline-4,9-dione
CID 177709939

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxocyclohexen-1-yl)azepin-2-one?
The IUPAC name of 3-(3-oxocyclohexen-1-yl)azepin-2-one (CID 57257315) is 3-(3-oxocyclohexen-1-yl)azepin-2-one.
What is the SMILES notation for 3-(3-oxocyclohexen-1-yl)azepin-2-one?
The canonical SMILES for 3-(3-oxocyclohexen-1-yl)azepin-2-one is O=C1C=C(c2ccccnc2=O)CCC1.
What is the InChIKey of 3-(3-oxocyclohexen-1-yl)azepin-2-one?
The InChIKey is MPXHGXGWSNTLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c14-10-5-3-4-9(8-10)11-6-1-2-7-13-12(11)15/h1-2,6-8H,3-5H2.
What are the key properties of 3-(3-oxocyclohexen-1-yl)azepin-2-one?
3-(3-oxocyclohexen-1-yl)azepin-2-one has a molecular weight of 201.23 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxocyclohexen-1-yl)azepin-2-one is sourced from PubChem (CID 57257315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).