[2-[(3,5-Dinitrobenzoyl)oxymethyl]cyclohexyl]methyl 3,5-dinitrobenzoate

HCID 344652

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 7702-53-6
Standard SMILES: O=C(OCC1CCCCC1COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: ASXABENXVCKEMT-UHFFFAOYSA-N
Molecular formula: C22H20N4O12
Average molar mass: 532.4 g/mol
Monoisotopic mass: 532.10777209

Names & identifiers

Preferred name: [2-[(3,5-Dinitrobenzoyl)oxymethyl]cyclohexyl]methyl 3,5-dinitrobenzoate
IUPAC: [2-[(3,5-dinitrobenzoyl)oxymethyl]cyclohexyl]methyl 3,5-dinitrobenzoate

Names & synonyms

7702-53-6NSC401689[2-[(3,5-dinitrobenzoyl)oxymethyl]cyclohexyl]methyl 3,5-dinitrobenzoateDTXSID50322623NSC-401689(Cyclohexane-1,2-diyl)bis(methylene) bis(3,5-dinitrobenzoate)

Database identifiers

CAS: 7702-53-6
PubChem CID: 344652
DTXSID: DTXSID50322623

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 236 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 12
Rotatable bonds: 8
Heavy atoms: 38
Formal charge: 0
Complexity: 805

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…