6-Methyl-3-nitro-2-oxo-1,2-dihydropyridin-4-yl 3-chlorobenzoate
Basic information
- CAS
868679-74-7- Standard SMILES
Cc1cc(OC(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c(=O)[nH]1- InChIKey
VSWHZMAIGJUURA-UHFFFAOYSA-N- Molecular formula
- C13H9ClN2O5
- Average molar mass
- 308.67 g/mol
- Monoisotopic mass
- 308.0199991
Names & identifiers
- Preferred name
- 6-Methyl-3-nitro-2-oxo-1,2-dihydropyridin-4-yl 3-chlorobenzoate
- IUPAC
- (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 3-chlorobenzoate
Names & synonyms
868679-74-76-methyl-3-nitro-2-oxo-1,2-dihydropyridin-4-yl 3-chlorobenzoate(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 3-chlorobenzoateMLS001168013CHEMBL3187564DTXSID901328183HMS2961H24AKOS024612310SMR000641230AB00676236-01SR-01000016135SR-01000016135-1
Show more names
F1826-0055
Database identifiers
- CAS
868679-74-7- PubChem CID
- 7150665
- DTXSID
DTXSID901328183- ChEMBL
CHEMBL3187564
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 549
Experimental & physicochemical properties
Solubility40.9 [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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