Basic information
- CAS
268566-09-2- Standard SMILES
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(I)ccc1-2- InChIKey
HAIKKQRAMRQBPS-UHFFFAOYSA-N- Molecular formula
- C15H14IN3O3
- Average molar mass
- 411.19 g/mol
Names & identifiers
- Preferred name
- 8-Iodo-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester
- IUPAC
- ethyl 8-iodo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
- English name
- IBE
- Molecular formula
- C15H14IN3O3
- Molecular weight
- 411.19
Names & synonyms
8-Iodo-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl esterethyl 8-iodo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate268566-09-2SCHEMBL156038264H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 5,6-dihydro-8-iodo-5-methyl-6-oxo-, ethyl ester
Database identifiers
- CAS
268566-09-2- Nikkaji
- J1.262.625H
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 461
Physicochemical properties
- Boiling point
- 582.5 · 582.5±50.0 °C(Predicted)
- Density
- 1.77 · 1.77±0.1 g/cm3(Predicted)
- pka
- 0.76 · 0.76±0.20(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers2 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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