Basic information
- CAS
6331-45-9- Standard SMILES
CCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)OCC- InChIKey
ADUOLQRHFZGDPM-UHFFFAOYSA-N- Molecular formula
- C14H15NO6
- Average molar mass
- 293.27 g/mol
- Monoisotopic mass
- 293.0899372
Names & identifiers
- Preferred name
- 1,3-Diethyl 2-[(3-nitrophenyl)methylidene]propanedioate
- IUPAC
- diethyl 2-[(3-nitrophenyl)methylidene]propanedioate
- English name
- (m-Nitrobenzylidene)malonic acid diethyl ester
- Molecular formula
- C14H15NO6
- Molecular weight
- 293.27
Names & synonyms
6331-45-9NSC 47084NSC637163NSC47084diethyl 2-(3-nitrobenzylidene)malonateSCHEMBL80187531,3-diethyl 2-[(3-nitrophenyl)methylidene]propanedioateDTXSID00877532DIETHYLMALONATE,3-NO2 BENZALNSC-47084AKOS002134188NSC-637163
Show more names
(m-Nitrobenzylidene)malonic acid diethyl ester(3-Nitrobenzylidene)malonic acid diethyl ester[(3-Nitrophenyl)methylene]malonic acid diethyl esterPropanedioic acid, 2-[(3-nitrophenyl)methylene]-, 1,3-diethyl ester
Diethyl [(3-nitrophenyl)methylidene]propanedioatediethyl 2-[(3-nitrophenyl)methylene]propanedioateSR-01000077735SR-01000077735-1Z56771060Diethyl 2-(3-(hydroxy(oxido)amino)benzylidene)malonate
Database identifiers
- CAS
6331-45-9- PubChem CID
- 240656
- DTXSID
DTXSID00877532- Nikkaji
- J324.994H
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 98.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 406
Experimental & physicochemical properties
LogP2.71
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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