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Molecule
4H-Azepin-4-One, Hexahydro-1-Methyl-, Hydrochloride (1:1)
CAS: 19869-42-2 · C7H14ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19869-42-2
- Molecular Formula
- C7H14ClNO
- Molecular Mass
- 163.65 g/mol
Identifiers
CAS Registry Number
19869-42-2
SMILES
CN1CCCC(=O)CC1.Cl
InChI Key
BHSJZGRGJYULPA-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO.ClH/c1-8-5-2-3-7(9)4-6-8;/h2-6H2,1H3;1H
Names and Synonyms
- 4H-Azepin-4-One, Hexahydro-1-Methyl-, Hydrochloride (1:1) Systematic Name
- 4H-Azepin-4-one, hexahydro-1-methyl-, hydrochloride (1:1) Synonym
- 4H-Azepin-4-one, hexahydro-1-methyl-, hydrochloride Synonym
- 1-Methylhexahydro-4-azepinone hydrochloride Synonym
- 1-Methylhexahydroazepin-4-one hydrochloride Synonym
- 1-Methylazepan-4-one hydrochloride Synonym
- N-Methylazepan-4-one hydrochloride Synonym
- 1-Methyl-1,2,3,5,6,7-hexahydroazepin-4-one hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.65 g/mol | CAS Common Chemistry |
| 163.648 g/mol | RDKit | |
| 163.645 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1CCN(C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO.ClH/c1-8-5-2-3-7(9)4-6-8;/h2-6H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=BHSJZGRGJYULPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166.5-167 °C | CAS Common Chemistry |
| Name | 4H-Azepin-4-one, hexahydro-1-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.093 | RDKit |
| Molar Refractivity | 43.603000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 163.076391748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 163.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14ClNO.
