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Molecule
Hexahydro-1-Methyl-3-(3-Oxo-1-Cyclohexen-1-Yl)-2H-Azepin-2-One
CAS: 71556-70-2 · C13H19NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71556-70-2
- Molecular Formula
- C13H19NO2
- Molecular Mass
- 221.30 g/mol
Identifiers
CAS Registry Number
71556-70-2
SMILES
CN1CCCCC(C2=CC(=O)CCC2)C1=O
InChI Key
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
Names and Synonyms
- Hexahydro-1-Methyl-3-(3-Oxo-1-Cyclohexen-1-Yl)-2H-Azepin-2-One Synonym
- 2H-Azepin-2-one, hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)- Synonym
- Hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one Synonym
- 1-Methyl-3-(3-oxocyclohex-1-en-1-yl)azepan-2-one Synonym
- 1-Methyl-3-(3-oxo-1-cyclohexen-1-yl)-2-azepanone Synonym
- 1-Methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.30 g/mol | CAS Common Chemistry |
| 221.29999999999993 g/mol | RDKit | |
| 221.3 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(CCC1)C2C(=O)N(C)CCCC2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=XJZQHHIPUDRJGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | Hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| 37.15 Ų | chempirical lib | |
| LogP | 1.9243 | RDKit |
| Molar Refractivity | 61.91900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 221.141578848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 221.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H19NO2.
