Basic information
- CAS
62903-65-5- Standard SMILES
CCOC1=NCC(=O)N(C)c2ccc(C)cc21- InChIKey
APXRBRJVJGKTSC-UHFFFAOYSA-N- Molecular formula
- C13H16N2O2
- Average molar mass
- 232.28 g/mol
- Monoisotopic mass
- 232.12117776
Names & identifiers
- Preferred name
- 3H-1,4-Benzodiazepin-2(1H)-one, 1,7-dimethyl-5-ethoxy-
- IUPAC
- 5-ethoxy-1,7-dimethyl-3H-1,4-benzodiazepin-2-one
- English name
- 1,7-Dimethyl-5-ethoxy-3H-1,4-benzodiazepin-2(1H)-one
- Molecular formula
- C13H16N2O2
- Molecular weight
- 232.28
Names & synonyms
1,7-Dimethyl-5-ethoxy-3H-1,4-benzodiazepin-2(1H)-oneBRN 066050062903-65-53H-1,4-BENZODIAZEPIN-2(1H)-ONE, 1,7-DIMETHYL-5-ETHOXY-DTXSID402120895-25-02-00037 (Beilstein Handbook Reference)RefChem:283030DTXCID90134580CHEMBL3277025DB-3011615-Ethoxy-1,7-dimethyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one5-ethoxy-1,7-dimethyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one
Show more names
2H-1,4-Benzodiazepin-2-one, 5-ethoxy-1,3-dihydro-1,7-dimethyl-
Database identifiers
- CAS
62903-65-5- PubChem CID
- 44196
- DTXSID
DTXSID40212089- ChEMBL
CHEMBL3277025- Nikkaji
- J69.327H
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 41.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 327
Physicochemical properties
- Melting point
- 87 · 87-89 °C(Solv: ethyl acetate (141-78-6))
- Boiling point
- 469.4 · 469.4±45.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- 3.6 · 3.60±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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