Basic information
- CAS
71007-77-7- Standard SMILES
COc1cc2c(cc1O)-c1c(cnn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC2- InChIKey
OBTIVPXUZUADHK-UHFFFAOYSA-N- Molecular formula
- C19H16N4O6
- Average molar mass
- 396.4 g/mol
- Monoisotopic mass
- 396.10698424
Names & identifiers
- Preferred name
- 3-(2,4-Dinitrophenyl)-12-methoxy-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-ol
- IUPAC
- 3-(2,4-dinitrophenyl)-12-methoxy-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-13-ol
Names & synonyms
NSC27127571007-77-7DTXSID10313517NSC-2712751-(2,4-Dinitrophenyl)-8-methoxy-1,4,5,6-tetrahydrobenzo[6,7]cyclohepta[1,2-c]pyrazol-9-ol
Database identifiers
- CAS
71007-77-7- PubChem CID
- 321305
- DTXSID
DTXSID10313517
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 625
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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