2,2,4-Trimethyl-7-(2-methylene-1-oxobutyl)-2H-1,4-benzoxazin-3(4H)-one
Basic information
- CAS
116337-83-8- Standard SMILES
C=C(CC)C(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2C- InChIKey
XLZPUZPNBBONQU-UHFFFAOYSA-N- Molecular formula
- C16H19NO3
- Average molar mass
- 273.33 g/mol
- Monoisotopic mass
- 273.13649347
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2,2,4-Trimethyl-7-(2-methylene-1-oxobutyl)-2H-1,4-benzoxazin-3(4H)-one
- IUPAC
- 2,2,4-trimethyl-7-(2-methylidenebutanoyl)-1,4-benzoxazin-3-one
- English name
- 2,2,4-trimethyl-7-(2-methylene-1-oxobutyl)-2H-1,4-benzoxazin-3(4H)-one
- Molecular formula
- C16H19NO3
- Molecular weight
- 273.33
Names & synonyms
116337-83-82,2,4-Trimethyl-7-(2-methylene-1-oxobutyl)-2H-1,4-benzoxazin-3(4H)-oneDTXSID00151369RefChem:80880DTXCID10738602,2,4-TMOBBRN 43201467-(2-Methylene-1-oxobutyl)-2,2,4-trimethyl-2H-1,4-benzoxazin-3(4H)-one2H-1,4-Benzoxazin-3(4H)-one, 7-(2-methylene-1-oxobutyl)-2,2,4-trimethyl-2,2,4-trimethyl-7-(2-methylidenebutanoyl)-2H-1,4-benzoxazin-3(4H)-one2H-1,4-Benzoxazin-3(4H)-one, 2,2,4-trimethyl-7-(2-methylene-1-oxobutyl)-
Database identifiers
- CAS
116337-83-8- PubChem CID
- 197264
- DTXSID
DTXSID00151369- Nikkaji
- J372.155H
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 441
Physicochemical properties
- Melting point
- 66 · 66-68 °C
- Boiling point
- 480.3 · 480.3±45.0 °C(Predicted)
- Density
- 1.096 · 1.096±0.06 g/cm3(Predicted)
- pka
- -1.39 · -1.39±0.40(Predicted)
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Compound notes
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