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Molecule
Carmustine
CAS: 154-93-8 · C5H9Cl2N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 154-93-8
- Molecular Formula
- C5H9Cl2N3O2
- Molecular Mass
- 214.05 g/mol
Identifiers
CAS Registry Number
154-93-8
SMILES
O=NN(CCCl)C(O)=NCCCl
InChI Key
DLGOEMSEDOSKAD-UHFFFAOYSA-N
InChI
InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
Names and Synonyms
- Carmustine Common Name
- Urea, N,N′-bis(2-chloroethyl)-N-nitroso- Synonym
- Urea, 1,3-bis(2-chloroethyl)-1-nitroso- Synonym
- N,N′-Bis(2-chloroethyl)-N-nitrosourea Synonym
- BCNU Synonym
- 1,3-Bis(2-chlorethyl)-1-nitrosourea Synonym
- Carmustine Synonym
- 1,3-Bis(β-chloroethyl)-1-nitrosourea Synonym
- NSC 409962 Synonym
- Carmustin Synonym
- 1,3-Bis(2-chloroethyl)-1-nitrosourea Synonym
- BiCNU Synonym
- Gliadel Synonym
- Becenun Synonym
- SK 27702 Synonym
- SRI 1720 Synonym
- Nitrumon Synonym
- FDA 0345 Synonym
- Carmubris Synonym
- DTI 015 Synonym
- Gliadel Wafer Synonym
- 1,3-Bis(2-chloroethyl)nitrosourea Synonym
- Becenum Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.05 g/mol | CAS Common Chemistry |
| 214.052 g/mol | RDKit | |
| 214.046 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carmustine | CAS Common Chemistry |
| Canonical SMILES | O=NN(C(=O)NCCCl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DLGOEMSEDOSKAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31 °C | CAS Common Chemistry |
| Name | Carmustine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.26 Ų | RDKit |
| 65.03 Ų | chempirical lib | |
| LogP | 1.3614000000000002 | RDKit |
| 1.3614 | RDKit | |
| Molar Refractivity | 48.87180000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 213.007181888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 214.05 g/mol. Edit any field — others recompute live.
