Basic information
- CAS
20378-80-7- Standard SMILES
CCOC1=NCC(=O)N(CC)c2ccc(Cl)cc21- InChIKey
PMQWXHSRTJFLEQ-UHFFFAOYSA-N- Molecular formula
- C13H15ClN2O2
- Average molar mass
- 266.72 g/mol
- Monoisotopic mass
- 266.0822054
Names & identifiers
- Preferred name
- 3H-1,4-Benzodiazepin-2(1H)-one, 7-chloro-5-ethoxy-1-ethyl-
- IUPAC
- 7-chloro-5-ethoxy-1-ethyl-3H-1,4-benzodiazepin-2-one
- English name
- 7-Chloro-5-ethoxy-1-ethyl-1H-1,4-benzodiazepin-2(3H)-one
- Molecular formula
- C13H15ClN2O2
- Molecular weight
- 266.72
Names & synonyms
20378-80-73H-1,4-BENZODIAZEPIN-2(1H)-ONE, 7-CHLORO-5-ETHOXY-1-ETHYL-BRN 07529297-Chloro-5-ethoxy-1-ethyl-3H-1,4-benzodiazepin-2(1H)-oneCHEMBL3277021DTXSID901743057-Chloro-5-ethoxy-1-ethyl-1H-1,4-benzodiazepin-2(3H)-one7-chloro-5-ethoxy-1-ethyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one2H-1,4-Benzodiazepin-2-one, 7-chloro-5-ethoxy-1-ethyl-1,3-dihydro-
Database identifiers
- CAS
20378-80-7- PubChem CID
- 30130
- DTXSID
DTXSID90174305- ChEMBL
CHEMBL3277021- Nikkaji
- J69.304I
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 41.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 346
Physicochemical properties
- Melting point
- 91 · 91-93 °C(Solv: ethanol (64-17-5))
- Boiling point
- 490.9 · 490.9±45.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 2.9 · 2.90±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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