3-(2-chloro-3-oxocyclohexen-1-yl)-3-ethyl-1-methylazepan-2-one

C15H22ClNO2 — CID 13188838

IUPAC3-(2-chloro-3-oxocyclohexen-1-yl)-3-ethyl-1-methylazepan-2-one
SMILESCCC1(C2=C(Cl)C(=O)CCC2)CCCCN(C)C1=O
InChIInChI=1S/C15H22ClNO2/c1-3-15(9-4-5-10-17(2)14(15)19)11-7-6-8-12(18)13(11)16/h3-10H2,1-2H3
InChIKeyYVVPRKXQMOGYCL-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.27
Rot. Bonds2

About 3-(2-chloro-3-oxocyclohexen-1-yl)-3-ethyl-1-methylazepan-2-one

3-(2-chloro-3-oxocyclohexen-1-yl)-3-ethyl-1-methylazepan-2-one (PubChem CID 13188838) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is 3-(2-chloro-3-oxocyclohexen-1-yl)-3-ethyl-1-methylazepan-2-one.

Molecular Properties

Compound Name3-(2-chloro-3-oxocyclohexen-1-yl)-3-ethyl-1-methylazepan-2-one
PubChem CID13188838
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name3-(2-chloro-3-oxocyclohexen-1-yl)-3-ethyl-1-methylazepan-2-one
SMILESCCC1(C2=C(Cl)C(=O)CCC2)CCCCN(C)C1=O
InChIInChI=1S/C15H22ClNO2/c1-3-15(9-4-5-10-17(2)14(15)19)11-7-6-8-12(18)13(11)16/h3-10H2,1-2H3
InChIKeyYVVPRKXQMOGYCL-UHFFFAOYSA-N
XLogP3.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-oxocyclohexen-1-yl)-3-ethyl-1-methylazepan-2-one?
The IUPAC name of 3-(2-chloro-3-oxocyclohexen-1-yl)-3-ethyl-1-methylazepan-2-one (CID 13188838) is 3-(2-chloro-3-oxocyclohexen-1-yl)-3-ethyl-1-methylazepan-2-one.
What is the SMILES notation for 3-(2-chloro-3-oxocyclohexen-1-yl)-3-ethyl-1-methylazepan-2-one?
The canonical SMILES for 3-(2-chloro-3-oxocyclohexen-1-yl)-3-ethyl-1-methylazepan-2-one is CCC1(C2=C(Cl)C(=O)CCC2)CCCCN(C)C1=O.
What is the InChIKey of 3-(2-chloro-3-oxocyclohexen-1-yl)-3-ethyl-1-methylazepan-2-one?
The InChIKey is YVVPRKXQMOGYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-3-15(9-4-5-10-17(2)14(15)19)11-7-6-8-12(18)13(11)16/h3-10H2,1-2H3.
What are the key properties of 3-(2-chloro-3-oxocyclohexen-1-yl)-3-ethyl-1-methylazepan-2-one?
3-(2-chloro-3-oxocyclohexen-1-yl)-3-ethyl-1-methylazepan-2-one has a molecular weight of 283.80 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-oxocyclohexen-1-yl)-3-ethyl-1-methylazepan-2-one is sourced from PubChem (CID 13188838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).