Basic information
- CAS
36039-40-4- Standard SMILES
Nc1ccc(N)c(=O)cc1- InChIKey
SNFONUQYPBCAIH-UHFFFAOYSA-N- Molecular formula
- C7H8N2O
- Average molar mass
- 136.15 g/mol
- Monoisotopic mass
- 136.06366288
Overview
structure
Names & identifiers
- Preferred name
- 2,5-Diaminotropone
- IUPAC
- 2,5-diaminocyclohepta-2,4,6-trien-1-one
- English name
- 2,5-Diamino-2,4,6-cycloheptatrien-1-one
- Molecular weight
- 0
Names & synonyms
2,5-Diaminotropone36039-40-4DTXSID80189600RefChem:82757DTXCID001120912,5-diaminocyclohepta-2,4,6-trien-1-oneBRN 28023782,5-Diamino-2,4,6-cycloheptatrien-1-one4-14-00-00041 (Beilstein Handbook Reference)2,4,6-CYCLOHEPTATRIEN-1-ONE, 2,5-DIAMINO-SCHEMBL11441247AKOS006339942
Database identifiers
- CAS
36039-40-4- PubChem CID
- 36882
- DTXSID
DTXSID80189600- Nikkaji
- J78.729I
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 69.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Boiling point
- 250.42 °C · 250.42°C (rough estimate)
- Density
- 1.1778 · 1.1778 (rough estimate)
- refractive index
- 1.566 · 1.5660 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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