4H-1,3-Benzoxazin-4-one, 2,3-dihydro-7-methyl-3-[2-(nitrooxy)ethyl]-
Basic information
- CAS
143248-66-2- Standard SMILES
Cc1ccc2c(c1)OCN(CCO[N+](=O)[O-])C2=O- InChIKey
JCKFVYYCSDOULV-UHFFFAOYSA-N- Molecular formula
- C11H12N2O5
- Average molar mass
- 252.22 g/mol
- Monoisotopic mass
- 252.07462149
Names & identifiers
- Preferred name
- 4H-1,3-Benzoxazin-4-one, 2,3-dihydro-7-methyl-3-[2-(nitrooxy)ethyl]-
- IUPAC
- 2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
Names & synonyms
143248-66-24H-1,3-Benzoxazin-4-one, 2,3-dihydro-7-methyl-3-[2-(nitrooxy)ethyl]-CHEMBL29691SCHEMBL9167754DTXSID40342739JCKFVYYCSDOULV-UHFFFAOYSA-N2-(7-Methyl-4-oxo-2H-1,3-benzoxazin-3(4H)-yl)ethyl nitrate7-Methyl-3-(2-nitroxyethyl)-2H-1,3-benzoxazin-4(3H)-one2-(7-Methyl-4-oxo-2H-1,3-benzoxazin-3(4H)-yl)ethyl nitrate #InChI=1/C11H12N2O5/c1-8-2-3-9-10(6-8)17-7-12(11(9)14)4-5-18-13(15)16/h2-3,6H,4-5,7H2,1H
Database identifiers
- CAS
143248-66-2- PubChem CID
- 584097
- DTXSID
DTXSID40342739- ChEMBL
CHEMBL29691- Nikkaji
- J604.963J
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 84.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 330
Experimental & physicochemical properties
LogP2.41
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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