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Molecule
Dacarbazine
CAS: 4342-03-4 · C6H10N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4342-03-4
- Molecular Formula
- C6H10N6O
- Molecular Mass
- 182.19 g/mol
Identifiers
CAS Registry Number
4342-03-4
SMILES
CN(C)N=Nc1[nH]cnc1C(N)=O
InChI Key
FDKXTQMXEQVLRF-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)
Names and Synonyms
- Dacarbazine Synonym
- 5-(3,3-Dimethyl-1-triazenyl)imidazole-4-carboxamide Synonym
- 1H-Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazen-1-yl)- Synonym
- Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazeno)- Synonym
- 1H-Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazenyl)- Synonym
- Imidazole-4(or 5)-carboxamide, 5(or 4)-(3,3-dimethyl-1-triazeno)- Synonym
- 5-(3,3-Dimethyl-1-triazen-1-yl)-1H-imidazole-4-carboxamide Synonym
- 4-(Dimethyltriazeno)imidazole-5-carboxamide Synonym
- 5-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide Synonym
- 5-(Dimethyltriazeno)imidazole-4-carboxamide Synonym
- 5(or 4)-(3,3-Dimethyl-1-triazeno)imidazole-4(or 5)carboxamide Synonym
- 5(4)-(3,3-Dimethyl-1-triazeno)imidazole-4(5)-carboxamide Synonym
- 4(or 5)-(3,3-Dimethyl-1-triazeno)imidazole-5(or 4)-carboxamide Synonym
- 5-(3,3-Dimethyltriazeno)imidazole-4-carboxamide Synonym
- Dacarbazine Synonym
- NSC 45388 Synonym
- 5-(3,3-Dimethyl-1-triazenyl)-1H-imidazole-4-carboxamide Synonym
- (Dimethyltriazeno)imidazolecarboxamide Synonym
- DTIC Synonym
- Biocarbazine R Synonym
- Deticene Synonym
- 5-(3,3′-Dimethyl-1-triazeno)imidazole-4-carboxamide Synonym
- Dacarbasine Synonym
- DTIE Synonym
- DTIC-Dome Synonym
- NCI C04717 Synonym
- ICDT Synonym
- ICDMT Synonym
- DIC Synonym
- Detimedac Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.19 g/mol | CAS Common Chemistry |
| 182.18699999999998 g/mol | RDKit | |
| 182.187 g/mol | RDKit | |
| 183.195 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C=1N=CNC1N=NN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=FDKXTQMXEQVLRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | Dacarbazine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.72999999999999 Ų | RDKit |
| 99.73 Ų | RDKit | |
| 95.18 Ų | chempirical lib | |
| LogP | 0.0688999999999999 | RDKit |
| 0.0689 | RDKit | |
| Molar Refractivity | 45.308600000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 182.09160894 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 182.19 g/mol. Edit any field — others recompute live.
