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Molecule
Lomustine
CAS: 13010-47-4 · C9H16ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13010-47-4
- Molecular Formula
- C9H16ClN3O2
- Molecular Mass
- 233.70 g/mol
Identifiers
CAS Registry Number
13010-47-4
SMILES
O=NN(CCCl)C(O)=NC1CCCCC1
InChI Key
GQYIWUVLTXOXAJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)
Names and Synonyms
- Lomustine Synonym
- Urea, N-(2-chloroethyl)-N′-cyclohexyl-N-nitroso- Synonym
- Urea, 1-(2-chloroethyl)-3-cyclohexyl-1-nitroso- Synonym
- N-(2-Chloroethyl)-N′-cyclohexyl-N-nitrosourea Synonym
- 3-Cyclohexyl-1-(2-chloroethyl)-1-nitrosourea Synonym
- CCNU Synonym
- 1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea Synonym
- Lomustine Synonym
- NSC 79037 Synonym
- 1-(2-Chloroethyl)-3-cyclohexylnitrosourea Synonym
- ICIG 1109 Synonym
- Belustine Synonym
- 1-(2-Chloroethyl)-1-nitroso-3-cyclohexylurea Synonym
- Lomustin Synonym
- CeeNU Synonym
- CiNu Synonym
- Chloroethylcyclohexylnitrosourea Synonym
- SRI 2200 Synonym
- Cecenu Synonym
- NCI C04740 Synonym
- RB 1509 Synonym
- Lustine Synonym
- Moostine Synonym
- Lomtin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.70 g/mol | CAS Common Chemistry |
| 233.69899999999996 g/mol | RDKit | |
| 233.699 g/mol | RDKit | |
| 233.696 g/mol | chempirical lib | |
| Canonical SMILES | O=NN(C(=O)NC1CCCCC1)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GQYIWUVLTXOXAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C (approx) | CAS Common Chemistry |
| Name | Lomustine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.26 Ų | RDKit |
| 65.03 Ų | chempirical lib | |
| LogP | 2.4553000000000003 | RDKit |
| 2.4553 | RDKit | |
| Molar Refractivity | 60.15780000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 233.093104432 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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| 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 = 233.70 g/mol. Edit any field — others recompute live.
