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Temozolomide
CAS: 85622-93-1 | C6H6N6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85622-93-1
Molecular Formula:
C6H6N6O2
Molecular Mass:
194.15 g/mol
Names and Synonyms:
Temozolomide
Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide, 3,4-dihydro-3-methyl-4-oxo-
3,4-Dihydro-3-methyl-4-oxoimidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide
CCRG 81045
NSC 362856
M and B 39831
MB 39831
Methazolastone
Temozolomide
Temodal
Sch 52365
Temodar
3-Methyl-4-oxo-8-imidazolo[5,1-d][1,2,3,5]tetrazinecarboxamide
8-Carbamoyl-3-methylimidazo[5,1-d]-1,2,3,5-tetrazin-4(3H)-one
3-Methyl-8-carbamoylimidazo[5,1-d]-1,2,3,5-tetrazin-4(3H)-one
3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
T 2577
3-Methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
3-Methyl-4-oxo-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid amide
3-Methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxamide
Temomedac
Identifiers:
SMILES:
Cn1nnc2c(C(N)=O)ncn2c1=O
InChI:
InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)
Key Properties
Melting Point
212 °C (decomp)
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 | 194.15 g/mol | CAS Common Chemistry |
| 194.154 g/mol | RDKit | |
| 194.055223432 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1N=CN2C(=O)N(N=NC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13) | CAS Common Chemistry |
| InChI Key | InChIKey=BPEGJWRSRHCHSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212 °C (decomp) | CAS Common Chemistry |
| Name | Temozolomide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 108.17000000000002 Ų | RDKit |
| LogP | -2.078099999999999 | RDKit |
| Molar Refractivity | 44.5409 | RDKit |
