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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
Names and Synonyms:
Lomustine
Urea, N-(2-chloroethyl)-N′-cyclohexyl-N-nitroso-
Urea, 1-(2-chloroethyl)-3-cyclohexyl-1-nitroso-
N-(2-Chloroethyl)-N′-cyclohexyl-N-nitrosourea
3-Cyclohexyl-1-(2-chloroethyl)-1-nitrosourea
CCNU
1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea
Lomustine
NSC 79037
1-(2-Chloroethyl)-3-cyclohexylnitrosourea
ICIG 1109
Belustine
1-(2-Chloroethyl)-1-nitroso-3-cyclohexylurea
Lomustin
CeeNU
CiNu
Chloroethylcyclohexylnitrosourea
SRI 2200
Cecenu
NCI C04740
RB 1509
Lustine
Moostine
Lomtin
Identifiers:
SMILES:
O=NN(CCCl)C(O)=NC1CCCCC1
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)
Key Properties
Melting Point
89 °C (approx)
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 | 233.70 g/mol | CAS Common Chemistry |
| 233.69899999999996 g/mol | RDKit | |
| 233.093104432 g/mol | RDKit | |
| 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 |
| LogP | 2.4553000000000003 | RDKit |
| Molar Refractivity | 60.15780000000003 | RDKit |
