Basic information
- CAS
39055-88-4- Standard SMILES
O=C(c1ccncc1)c1ccc([N+](=O)[O-])cc1- InChIKey
UKJABSZYPOTETA-UHFFFAOYSA-N- Molecular formula
- C12H8N2O3
- Average molar mass
- 228.2 g/mol
- Monoisotopic mass
- 228.05349212
Names & identifiers
- Preferred name
- (4-Nitrophenyl)-4-pyridinylmethanone
- IUPAC
- (4-nitrophenyl)-pyridin-4-ylmethanone
Names & synonyms
39055-88-4(4-Nitrophenyl)-4-pyridinylmethanoneRefChem:208976(4-nitrophenyl)(pyridin-4-yl)methanone4-(4-Nitrobenzoyl)pyridine(4-nitrophenyl)(4-pyridinyl)methanone(4-nitrophenyl)-pyridin-4-ylmethanoneOprea1_581231MLS0006647684-nitrophenyl 4-pyridyl ketoneCHEMBL1423424SCHEMBL11584734
Show more names
UKJABSZYPOTETA-UHFFFAOYSA-NDTXSID801290991HMS2736M24MFCD00957340STK226789AKOS001750050Methanone, (4-nitrophenyl)4-pyridinyl-SMR000296218
Database identifiers
- CAS
39055-88-4- PubChem CID
- 670484
- DTXSID
DTXSID801290991- ChEMBL
CHEMBL1423424- Nikkaji
- J1.583.586I
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 75.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 287
Experimental & physicochemical properties
LogP1.76
Solubility>34.2 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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