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Molecule
(Hexahydro-1H-Azepin-1-Yl)-3-Piperidinylmethanone
CAS: 690632-28-1 · C12H22N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 690632-28-1
- Molecular Formula
- C12H22N2O
- Molecular Mass
- 210.32 g/mol
Identifiers
CAS Registry Number
690632-28-1
SMILES
O=C(C1CCCNC1)N1CCCCCC1
InChI Key
RXLCUJOYUJWMPG-UHFFFAOYSA-N
InChI
InChI=1S/C12H22N2O/c15-12(11-6-5-7-13-10-11)14-8-3-1-2-4-9-14/h11,13H,1-10H2
Names and Synonyms
- (Hexahydro-1H-Azepin-1-Yl)-3-Piperidinylmethanone Common Name
- Methanone, (hexahydro-1H-azepin-1-yl)-3-piperidinyl- Synonym
- 1H-Azepine, hexahydro-1-(3-piperidinylcarbonyl)- Synonym
- (Hexahydro-1H-azepin-1-yl)-3-piperidinylmethanone Synonym
- 1-Azepanyl(3-piperidinyl)methanone Synonym
- 1-(Piperidine-3-carbonyl)azepane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.32 g/mol | CAS Common Chemistry |
| 210.32099999999994 g/mol | RDKit | |
| 210.321 g/mol | RDKit | |
| Canonical SMILES | O=C(N1CCCCCC1)C2CNCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H22N2O/c15-12(11-6-5-7-13-10-11)14-8-3-1-2-4-9-14/h11,13H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RXLCUJOYUJWMPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Hexahydro-1H-azepin-1-yl)-3-piperidinylmethanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.34 Ų | RDKit |
| 32.11 Ų | chempirical lib | |
| LogP | 1.3885999999999996 | RDKit |
| 1.3886 | RDKit | |
| Molar Refractivity | 60.64170000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 210.173213324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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.
External Resources
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MW = 210.32 g/mol. Edit any field — others recompute live.
