Basic information
- CAS
3490-50-4- Standard SMILES
N#Cc1ccc(C(=O)C=[N+]=[N-])cc1- InChIKey
LUIVXQYOOKMKKF-UHFFFAOYSA-N- Molecular formula
- C9H5N3O
- Average molar mass
- 171.16 g/mol
- Monoisotopic mass
- 171.04326179
Names & identifiers
- Preferred name
- (E)-1-(4-Cyanophenyl)-2-diazonioethen-1-olate
- IUPAC
- 4-(2-diazoacetyl)benzonitrile
Names & synonyms
3490-50-4(E)-1-(4-Cyanophenyl)-2-diazonioethen-1-olateDTXSID407147154-(2-Diazo-acetyl)-benzonitrileNSC254955NSC-254955BENZONITRILE,4-(2-DIAZOACETYL)-DS-007223
Database identifiers
- CAS
3490-50-4- PubChem CID
- 3928784
- DTXSID
DTXSID40714715- Nikkaji
- J513.732B
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 42.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 287
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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