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Molecule
Urea, N′-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-N-(2-Chloroethyl)-N-Nitroso-, Hydrochloride (1:1)
CAS: 55661-38-6 · C9H14Cl2N6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55661-38-6
- Molecular Formula
- C9H14Cl2N6O2
- Molecular Mass
- 309.16 g/mol
Identifiers
CAS Registry Number
55661-38-6
SMILES
Cc1ncc(CN=C(O)N(CCCl)N=O)c(=N)[nH]1.Cl
InChI Key
KPMKNHGAPDCYLP-UHFFFAOYSA-N
InChI
InChI=1S/C9H13ClN6O2.ClH/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);1H
Names and Synonyms
- Urea, N′-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-N-(2-Chloroethyl)-N-Nitroso-, Hydrochloride (1:1) Systematic Name
- Urea, N′-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(2-chloroethyl)-N-nitroso-, hydrochloride (1:1) Synonym
- Urea, N′-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(2-chloroethyl)-N-nitroso-, monohydrochloride Synonym
- ACNU Synonym
- Nimustine hydrochloride Synonym
- NSC-D 245382 Synonym
- 1-(4-Amino-2-methylpyrimidin-5-yl)methyl-3-(2-chloroethyl)-3-nitrosourea hydrochloride Synonym
- Nidran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.16 g/mol | CAS Common Chemistry |
| 309.15699999999987 g/mol | RDKit | |
| 309.157 g/mol | RDKit | |
| 309.151 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=NN(C(=O)NCC1=CN=C(N=C1N)C)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H13ClN6O2.ClH/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);1H | CAS Common Chemistry |
| InChI Key | InChIKey=KPMKNHGAPDCYLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Urea, N′-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(2-chloroethyl)-N-nitroso-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 1.25559 | RDKit |
| 1.2556 | RDKit | |
| Molar Refractivity | 73.4162 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 308.055529048 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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20
0 ppm
| 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 = 309.16 g/mol. Edit any field — others recompute live.
