Basic information
- CAS
142741-10-4- Standard SMILES
Cc1nc([N+](=O)[O-])cc2c1[nH]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc12- InChIKey
WTOOLMIYJDUDKG-UHFFFAOYSA-N- Molecular formula
- C12H7N5O6
- Average molar mass
- 317.21 g/mol
- Monoisotopic mass
- 317.03963296
Names & identifiers
- Preferred name
- 3,6,8-Trinitroharman
- IUPAC
- 1-methyl-3,6,8-trinitro-9H-pyrido[3,4-b]indole
Names & synonyms
3,6,8-Trinitroharman142741-10-41-methyl-3,6,8-trinitro-9H-pyrido[3,4-b]indoleCCRIS 5227LNN7QVA6KNDTXSID401621519H-Pyrido[3,4-b]indole, 1-methyl-3,6,8-trinitro-
Database identifiers
- CAS
142741-10-4- PubChem CID
- 5487752
- DTXSID
DTXSID40162151- UNII
- LNN7QVA6KN
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 528
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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