3-Oxobutyl 3,5-dinitrobenzoate
Basic information
- CAS
53782-51-7- Standard SMILES
CC(=O)CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1- InChIKey
MHILDUHYQYTJEB-UHFFFAOYSA-N- Molecular formula
- C11H10N2O7
- Average molar mass
- 282.21 g/mol
- Monoisotopic mass
- 282.04880066
Names & identifiers
- Preferred name
- 3-Oxobutyl 3,5-dinitrobenzoate
- IUPAC
- 3-oxobutyl 3,5-dinitrobenzoate
Names & synonyms
3-oxobutyl 3,5-dinitrobenzoate53782-51-7DTXSID80297794RefChem:281549DTXCID10248931NSC118156NSC-118156
Database identifiers
- CAS
53782-51-7- PubChem CID
- 273159
- DTXSID
DTXSID80297794- Nikkaji
- J3.654.789H
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 390
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…