Ethyl 4-(3-nitrophenyl)-4-oxobutanoate

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Basic information

CAS: 75227-18-8
Standard SMILES: CCOC(=O)CCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: LTQNCORYKZHCPK-UHFFFAOYSA-N
Molecular formula: C12H13NO5
Average molar mass: 251.23 g/mol
Monoisotopic mass: 251.07937252

Names & identifiers

Preferred name: Ethyl 4-(3-nitrophenyl)-4-oxobutanoate
IUPAC: ethyl 4-(3-nitrophenyl)-4-oxobutanoate
English name: Ethyl 4-(3-nitrophenyl)-4-oxobutyrate
Molecular formula: C12H13NO5
Molecular weight: 251.24

Names & synonyms

75227-18-8ethyl 4-(3-nitrophenyl)-4-oxobutanoateETHYL 4-(3-NITROPHENYL)-4-OXOBUTYRATEMFCD02261329NSC162048DTXSID80303788AKOS010910718NSC-162048ethyl 4-(3-nitrophenyl)-4-oxo-butanoateETHYL4-(3-NITROPHENYL)-4-OXOBUTYRATEF207938

Database identifiers

CAS: 75227-18-8
PubChem CID: 294097
DTXSID: DTXSID80303788

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 89.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 18
Formal charge: 0
Complexity: 323

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