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Molecule
Clozapine N-Oxide
CAS: 34233-69-7 · C18H19ClN4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34233-69-7
- Molecular Formula
- C18H19ClN4O
- Molecular Mass
- 342.83 g/mol
Identifiers
CAS Registry Number
34233-69-7
SMILES
C[N+]1([O-])CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChI Key
OGUCZBIQSYYWEF-UHFFFAOYSA-N
InChI
InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
Names and Synonyms
- Clozapine N-Oxide Synonym
- 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-4-oxido-1-piperazinyl)- Synonym
- 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)-, N-oxide Synonym
- 8-Chloro-11-(4-methyl-4-oxido-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine Synonym
- Clozapine N-oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.83 g/mol | CAS Common Chemistry |
| 342.83000000000015 g/mol | RDKit | |
| 342.827 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Clozapine_N-oxide | CAS Common Chemistry |
| Canonical SMILES | O=N1(C)CCN(C2=NC3=CC(Cl)=CC=C3NC=4C=CC=CC42)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OGUCZBIQSYYWEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Clozapine N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.69 Ų | RDKit |
| 48.63 Ų | chempirical lib | |
| LogP | 3.7353000000000023 | RDKit |
| 3.7353 | RDKit | |
| Molar Refractivity | 98.23210000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 342.124738908 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 |
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200 ppm
180
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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.
External Resources
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MW = 342.83 g/mol. Edit any field — others recompute live.
