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Molecule
Temozolomide
CAS: 85622-93-1 · C6H6N6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85622-93-1
- Molecular Formula
- C6H6N6O2
- Molecular Mass
- 194.15 g/mol
Identifiers
CAS Registry Number
85622-93-1
SMILES
Cn1nnc2c(C(N)=O)ncn2c1=O
InChI Key
BPEGJWRSRHCHSN-UHFFFAOYSA-N
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)
Names and Synonyms
- Temozolomide Common Name
- Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide, 3,4-dihydro-3-methyl-4-oxo- Synonym
- 3,4-Dihydro-3-methyl-4-oxoimidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide Synonym
- CCRG 81045 Synonym
- NSC 362856 Synonym
- M and B 39831 Synonym
- MB 39831 Synonym
- Methazolastone Synonym
- Temozolomide Synonym
- Temodal Synonym
- Sch 52365 Synonym
- Temodar Synonym
- 3-Methyl-4-oxo-8-imidazolo[5,1-d][1,2,3,5]tetrazinecarboxamide Synonym
- 8-Carbamoyl-3-methylimidazo[5,1-d]-1,2,3,5-tetrazin-4(3H)-one Synonym
- 3-Methyl-8-carbamoylimidazo[5,1-d]-1,2,3,5-tetrazin-4(3H)-one Synonym
- 3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide Synonym
- T 2577 Synonym
- 3-Methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide Synonym
- 3-Methyl-4-oxo-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid amide Synonym
- 3-Methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxamide Synonym
- Temomedac Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.15 g/mol | CAS Common Chemistry |
| 194.154 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 108.17000000000002 Ų | RDKit |
| 108.17 Ų | RDKit | |
| LogP | -2.078099999999999 | RDKit |
| -2.0781 | RDKit | |
| -2.14 | chempirical lib | |
| Molar Refractivity | 44.5409 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 194.055223432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 194.15 g/mol. Edit any field — others recompute live.
