1,4-Methano-1H-1,5-benzodiazepine, 2,3,4,5-tetrahydro-
Basic information
- CAS
27023-72-9- Standard SMILES
c1ccc2c(c1)NC1CCN2C1- InChIKey
UPLBBJGUPFZNAJ-UHFFFAOYSA-N- Molecular formula
- C10H12N2
- Average molar mass
- 160.22 g/mol
- Monoisotopic mass
- 160.10004839
Names & identifiers
- Preferred name
- 1,4-Methano-1H-1,5-benzodiazepine, 2,3,4,5-tetrahydro-
- IUPAC
- 1,8-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
- English name
- 1,4-Methano-1H-1,5-benzodiazepine, 2,3,4,5-tetrahydro-
- Molecular formula
- C10H12N2
- Molecular weight
- 160.22
Names & synonyms
1,4-Methano-1H-1,5-benzodiazepine, 2,3,4,5-tetrahydro-27023-72-9NSC149080NSC 149080NSC-149080
Database identifiers
- CAS
27023-72-9- PubChem CID
- 288309
- Nikkaji
- J555.100E
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 15.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Boiling point
- 300 · 300.0±20.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 8.87 · 8.87±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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