chempirical

Hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one

C13H19NO2CAS 71556-70-2221.30 g/mol

Open in Covalent MOL file
NOO
AlkeneAmideKetoneLactam

Properties

Molecular formula
C13H19NO2
Molar mass
221.30 g/mol
Exact mass
221.1416 Da
Melting point
109–110 °C
logP
1.92Crippen estimate
Polar surface area
37.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
71556-70-2
SMILES
CN1CCCCC(C2=CC(=O)CCC2)C1=O
InChIKey
XJZQHHIPUDRJGJ-UHFFFAOYSA-N
InChI
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 2H-Azepin-2-one, hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-
  • 1-Methyl-3-(3-oxocyclohex-1-en-1-yl)azepan-2-one
  • 1-Methyl-3-(3-oxo-1-cyclohexen-1-yl)-2-azepanone
  • 1-Methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one

Work with Hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Methyl-2-cyclohexen-1-one1193-18-635 % similar 3-Acetoxy-2-cyclohexen-1-one57918-73-735 % similar N-Methylcaprolactam2556-73-234 % similar N-Methyl-2-pyrrolidone872-50-433 % similar 3-Ethoxycyclohex-2-ene-1-one5323-87-532 % similar 3-Amino-2-cyclohexen-1-one5220-49-532 % similar DMPU7226-23-531 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl 4-(diethylamino)benzoate10287-54-4 3-(Dimethylamino)-1-(3-methoxyphenyl)-2-methyl-1-propanone197145-37-2 D-4-tert-Butyl-phe274262-82-7 p-tert-Butylphenylalanine82372-74-5 Ethyl 4-(butylamino)benzoate94-32-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook