(3S)-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one

C13H19NO2 — CID 86316241

IUPAC(3S)-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one
SMILESCN1CCCC[C@@H](C2=CC(=O)CCC2)C1=O
InChIInChI=1S/C13H19NO2/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10/h9,12H,2-8H2,1H3/t12-/m0/s1
InChIKeyXJZQHHIPUDRJGJ-LBPRGKRZSA-N
MW221.30 g/mol
LogP1.92
Rot. Bonds1

About (3S)-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one

(3S)-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one (PubChem CID 86316241) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (3S)-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one.

Molecular Properties

Compound Name(3S)-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one
PubChem CID86316241
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(3S)-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one
SMILESCN1CCCC[C@@H](C2=CC(=O)CCC2)C1=O
InChIInChI=1S/C13H19NO2/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10/h9,12H,2-8H2,1H3/t12-/m0/s1
InChIKeyXJZQHHIPUDRJGJ-LBPRGKRZSA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one?
The IUPAC name of (3S)-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one (CID 86316241) is (3S)-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one.
What is the SMILES notation for (3S)-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one?
The canonical SMILES for (3S)-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one is CN1CCCC[C@@H](C2=CC(=O)CCC2)C1=O.
What is the InChIKey of (3S)-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one?
The InChIKey is XJZQHHIPUDRJGJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10/h9,12H,2-8H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one?
(3S)-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one is sourced from PubChem (CID 86316241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).