Basic information
- Standard SMILES
CCCC(=O)C(Cc1ccc(-c2ccccc2C#N)c([N+](=O)[O-])c1)C(=O)OCC- InChIKey
XIQRNAAUMMAXPV-UHFFFAOYSA-N- Molecular formula
- C22H22N2O5
- Average molar mass
- 394.4 g/mol
Names & identifiers
- Preferred name
- Ethyl 2-[(2'-cyano-2-nitrobiphenyl-4-yl)methyl]-3-oxohexanoate
- IUPAC
- ethyl 2-[[4-(2-cyanophenyl)-3-nitrophenyl]methyl]-3-oxohexanoate
Names & synonyms
SCHEMBL1374152XIQRNAAUMMAXPV-UHFFFAOYSA-Nethyl 2-[(2'-cyano-2-nitrobiphenyl-4-yl)methyl]-3-oxohexanoate
Database identifiers
- PubChem CID
- 67010180
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 635
Related reactions
11 records
Compound notes
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