Methyl 2-[2-(2-nitrophenyl)ethyl]-3-oxobutanoate
Basic information
- CAS
5345-21-1- Standard SMILES
COC(=O)C(CCc1ccccc1[N+](=O)[O-])C(C)=O- InChIKey
IPZPRFPPFMZPCX-UHFFFAOYSA-N- Molecular formula
- C13H15NO5
- Average molar mass
- 265.26 g/mol
- Monoisotopic mass
- 265.09502258
Names & identifiers
- Preferred name
- Methyl 2-[2-(2-nitrophenyl)ethyl]-3-oxobutanoate
- IUPAC
- methyl 2-[2-(2-nitrophenyl)ethyl]-3-oxobutanoate
- English name
- methyl 2-[2-(2-nitrophenyl)ethyl]-3-oxo-butanoate
- Molecular formula
- C13H15NO5
- Molecular weight
- 265.26
Names & synonyms
NSC30105345-21-1methyl 2-[2-(2-nitrophenyl)ethyl]-3-oxobutanoateSCHEMBL7057116DTXSID40277592NSC-3010methyl 2-[2-(2-nitrophenyl)ethyl]-3-oxo-butanoate2-(2-nitro-phenethyl)-acetoacetic acid methyl esterBenzenebutanoic acid, α-acetyl-2-nitro-, methyl ester
Database identifiers
- CAS
5345-21-1- PubChem CID
- 220375
- DTXSID
DTXSID40277592
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 89.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 349
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Compound notes
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