Basic information
- CAS
1008-49-7- Standard SMILES
Cc1ncc([N+](=O)[O-])n1CC#N- InChIKey
IYTZFCYXBYJPPR-UHFFFAOYSA-N- Molecular formula
- C6H6N4O2
- Average molar mass
- 166.14 g/mol
- Monoisotopic mass
- 166.04907545
Names & identifiers
- Preferred name
- Imidazole, 1-(cyanomethyl)-2-methyl-5-nitro-
- IUPAC
- 2-(2-methyl-5-nitroimidazol-1-yl)acetonitrile
- English name
- 2-Methyl-5-nitro-1H-imidazole-1-acetonitrile
- Molecular formula
- C6H6N4O2
- Molecular weight
- 166.14
Names & synonyms
1008-49-7Imidazole, 1-(cyanomethyl)-2-methyl-5-nitro-BRN 06122501-(Cyanomethyl)-2-methyl-5-nitroimidazoleDTXSID301435155-23-05-00075 (Beilstein Handbook Reference)RefChem:348836DTXCID80660062-(2-methyl-5-nitroimidazol-1-yl)acetonitrile2-Methyl-5-nitro-1H-imidazole-1-acetonitrileOprea1_370254(2-Methyl-5-nitro-1H-imidazol-1-yl)acetonitrile
Show more names
1H-Imidazole-1-acetonitrile, 2-methyl-5-nitro-
Database identifiers
- CAS
1008-49-7- PubChem CID
- 70513
- DTXSID
DTXSID30143515- Nikkaji
- J49.323F
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 87.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Melting point
- 93 °C · 93 °C
- Boiling point
- 416 · 416.0±25.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 1.43 · 1.43±0.34(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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