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5H-1,4-Diazepin-5-One, Hexahydro-, Hydrochloride (1:1)
CAS: 208245-76-5 | C5H11ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
208245-76-5
Molecular Formula:
C5H11ClN2O
Molecular Mass:
150.61 g/mol
Names and Synonyms:
5H-1,4-Diazepin-5-One, Hexahydro-, Hydrochloride (1:1)
5H-1,4-Diazepin-5-one, hexahydro-, hydrochloride (1:1)
5H-1,4-Diazepin-5-one, hexahydro-, monohydrochloride
1,4-Diazepan-5-one hydrochloride
Identifiers:
SMILES:
Cl.OC1=NCCNCC1
InChI:
InChI=1S/C5H10N2O.ClH/c8-5-1-2-6-3-4-7-5;/h6H,1-4H2,(H,7,8);1H
Key Properties
Melting Point
223-225 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.61 g/mol | CAS Common Chemistry |
| 150.609 g/mol | RDKit | |
| 150.055990652 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1NCCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N2O.ClH/c8-5-1-2-6-3-4-7-5;/h6H,1-4H2,(H,7,8);1H | CAS Common Chemistry |
| InChI Key | InChIKey=WOSZTROLFNNEIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223-225 °C | CAS Common Chemistry |
| Name | 5H-1,4-Diazepin-5-one, hexahydro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| LogP | 0.35800000000000015 | RDKit |
| Molar Refractivity | 39.66550000000001 | RDKit |
