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Molecule
Nimustine
CAS: 42471-28-3 · C9H13ClN6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42471-28-3
- Molecular Formula
- C9H13ClN6O2
- Molecular Mass
- 272.70 g/mol
Identifiers
CAS Registry Number
42471-28-3
SMILES
Cc1ncc(CN=C(O)N(CCCl)N=O)c(=N)[nH]1
InChI Key
VFEDRRNHLBGPNN-UHFFFAOYSA-N
InChI
InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)
Names and Synonyms
- Nimustine Synonym
- Urea, N′-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(2-chloroethyl)-N-nitroso- Synonym
- N′-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-(2-chloroethyl)-N-nitrosourea Synonym
- Nimustine Synonym
- NSC 245382 Synonym
- 1-(4-Amino-2-methyl-5-pyrimidinyl)methyl-3-(2-chloroethyl)-3-nitrosourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.70 g/mol | CAS Common Chemistry |
| 272.6959999999999 g/mol | RDKit | |
| 272.696 g/mol | RDKit | |
| 272.693 g/mol | chempirical lib | |
| Canonical SMILES | O=NN(C(=O)NCC1=CN=C(N=C1N)C)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=VFEDRRNHLBGPNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C (decomp) | CAS Common Chemistry |
| Name | Nimustine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 117.78999999999999 Ų | RDKit |
| 117.79 Ų | RDKit | |
| LogP | 0.83379 | RDKit |
| 0.8338 | RDKit | |
| Molar Refractivity | 66.1682 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 272.078851336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 272.70 g/mol. Edit any field — others recompute live.
