Back to Search
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
Names and Synonyms:
Dacarbazine
5-(3,3-Dimethyl-1-triazenyl)imidazole-4-carboxamide
1H-Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazen-1-yl)-
Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazeno)-
1H-Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazenyl)-
Imidazole-4(or 5)-carboxamide, 5(or 4)-(3,3-dimethyl-1-triazeno)-
5-(3,3-Dimethyl-1-triazen-1-yl)-1H-imidazole-4-carboxamide
4-(Dimethyltriazeno)imidazole-5-carboxamide
5-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide
5-(Dimethyltriazeno)imidazole-4-carboxamide
5(or 4)-(3,3-Dimethyl-1-triazeno)imidazole-4(or 5)carboxamide
5(4)-(3,3-Dimethyl-1-triazeno)imidazole-4(5)-carboxamide
4(or 5)-(3,3-Dimethyl-1-triazeno)imidazole-5(or 4)-carboxamide
5-(3,3-Dimethyltriazeno)imidazole-4-carboxamide
Dacarbazine
NSC 45388
5-(3,3-Dimethyl-1-triazenyl)-1H-imidazole-4-carboxamide
(Dimethyltriazeno)imidazolecarboxamide
DTIC
Biocarbazine R
Deticene
5-(3,3′-Dimethyl-1-triazeno)imidazole-4-carboxamide
Dacarbasine
DTIE
DTIC-Dome
NCI C04717
ICDT
ICDMT
DIC
Detimedac
Identifiers:
SMILES:
CN(C)N=Nc1[nH]cnc1C(N)=O
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)
Key Properties
Melting Point
205 °C
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 | 182.19 g/mol | CAS Common Chemistry |
| 182.18699999999998 g/mol | RDKit | |
| 182.09160894 g/mol | RDKit | |
| 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 |
| LogP | 0.0688999999999999 | RDKit |
| Molar Refractivity | 45.308600000000006 | RDKit |
