(1S,3R)-3-[2-(3-Nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
Basic information
- CAS
735275-44-2- Standard SMILES
O=C(C[C@@H]1CCC[C@H](C(=O)O)C1)c1cccc([N+](=O)[O-])c1- InChIKey
DUHMXOBTXXLZLS-PWSUYJOCSA-N- Molecular formula
- C15H17NO5
- Average molar mass
- 291.3 g/mol
- Monoisotopic mass
- 291.11067264
Names & identifiers
- Preferred name
- (1S,3R)-3-[2-(3-Nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
- IUPAC
- cis-(1S,3R)-3-[2-(3-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
- English name
- cis-3-[2-Oxo-2-(3-nitrophenyl)ethyl]cyclohexane-1-carboxylic acid
- Molecular formula
- C15H17NO5
- Molecular weight
- 291.3
Names & synonyms
735275-44-2(1S,3R)-3-[2-(3-NITROPHENYL)-2-OXOETHYL]CYCLOHEXANE-1-CARBOXYLIC ACIDcis-3-[2-Oxo-2-(3-nitrophenyl)ethyl]-cyclohexane-1-carboxylic acid(1S,3R)-3-(2-(3-nitrophenyl)-2-oxoethyl)cyclohexane-1-carboxylic acidCIS-3-[2-OXO-2-(3-NITROPHENYL)ETHYL]CYCLOHEXANE-1-CARBOXYLICACIDDTXSID801155505DB-187036(1S,3R)-3-[2-(3-nitrophenyl)-2-oxo-ethyl]cyclohexanecarboxylic acidcis-3-[2-Oxo-2-(3-nitrophenyl)ethyl]cyclohexane-1-carboxylic acid; 95%rel-(1R,3S)-3-[2-(3-Nitrophenyl)-2-oxoethyl]cyclohexanecarboxylic acidcis-3-[2-Oxo-2-(3-nitrophenyl)ethyl]cyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 3-[2-(3-nitrophenyl)-2-oxoethyl]-, (1R,3S)-rel-
Database identifiers
- CAS
735275-44-2- PubChem CID
- 53471385
- DTXSID
DTXSID801155505
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 417
Physicochemical properties
- Boiling point
- 457.5 · 457.5±15.0 °C(Predicted)
- Density
- 1.28 · 1.280±0.06 g/cm3(Predicted)
- pka
- 4.66 · 4.66±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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