Basic information
- CAS
4770-00-7- Standard SMILES
N#Cc1c[nH]c2cccc([N+](=O)[O-])c12- InChIKey
FTLCZNMYYNVIPT-UHFFFAOYSA-N- Molecular formula
- C9H5N3O2
- Average molar mass
- 187.15 g/mol
- Monoisotopic mass
- 187.03817641
Names & identifiers
- Preferred name
- 4-nitro-1H-indole-3-carbonitrile
- IUPAC
- 4-nitro-1H-indole-3-carbonitrile
- English name
- 3-Cyano-4-nitroindole
- Molecular formula
- C9H5N3O2
- Molecular weight
- 187.15
Names & synonyms
4-nitro-1H-indole-3-carbonitrile4770-00-7DTXSID50300542AKOS0062877683-Cyano-4-nitroindole1H-Indole-3-carbonitrile, 4-nitro-
Database identifiers
- CAS
4770-00-7- PubChem CID
- 283178
- DTXSID
DTXSID50300542
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 85.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 290
Physicochemical properties
- Boiling point
- 452.9 · 452.9±25.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- pka
- 12.37 · 12.37±0.30(Predicted)
Chemistry & industry
Suppliers2 total
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
河北唯特医药科技有限公司13180081292 13180081292 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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