Basic information
- CAS
116337-82-7- Standard SMILES
C=C(CC)C(=O)c1ccc2c(c1)OC(C)C(=O)N2C- InChIKey
KSQWAFPOZRQKCX-UHFFFAOYSA-N- Molecular formula
- C15H17NO3
- Average molar mass
- 259.3 g/mol
- Monoisotopic mass
- 259.1208434
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2,4-dimethyl-7-(2-methylene-1-oxobutyl)-2H-1,4-benzoxazin-3(4H)-one
- IUPAC
- 2,4-dimethyl-7-(2-methylidenebutanoyl)-1,4-benzoxazin-3-one
- English name
- 2,4-dimethyl-7-(2-methylene-1-oxobutyl)-2H-1,4-benzoxazin-3(4H)-one
- Molecular formula
- C15H17NO3
- Molecular weight
- 259.3
Names & synonyms
116337-82-72,4-Dimethyl-7-(2-methylene-1-oxobutyl)-2H-1,4-benzoxazin-3(4H)-oneRefChem:825202,4-DMOBBRN 4323206DTXSID809220142H-1,4-Benzoxazin-3(4H)-one, 2,4-dimethyl-7-(2-methylene-1-oxobutyl)-2,4-dimethyl-7-(2-methylidenebutanoyl)-2H-1,4-benzoxazin-3(4H)-one
Database identifiers
- CAS
116337-82-7- PubChem CID
- 197263
- DTXSID
DTXSID80922014- Nikkaji
- J372.154J
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 404
Physicochemical properties
- Melting point
- 51 · 51-52 °C
- Boiling point
- 486.7 · 486.7±45.0 °C(Predicted)
- Density
- 1.123 · 1.123±0.06 g/cm3(Predicted)
- pka
- -1.43 · -1.43±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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