Basic information
- CAS
107610-52-6- Standard SMILES
COC(=O)C1=C(Cl)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1- InChIKey
HFSJTPDXWLTFNU-UHFFFAOYSA-N- Molecular formula
- C18H19ClN2O6
- Average molar mass
- 394.8 g/mol
- Monoisotopic mass
- 394.093164
Names & identifiers
- Preferred name
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-chloro-6-methyl-4-(3-nitrophenyl)-, 3-methyl-5-(1-methylethyl) ester
- IUPAC
- 3-O-methyl 5-O-propan-2-yl 2-chloro-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Names & synonyms
107610-52-63,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-chloro-6-methyl-4-(3-nitrophenyl)-, 3-methyl-5-(1-methylethyl) esterRefChem:1066030SUN 5141DTXSID209103793-Methyl 5-(propan-2-yl) 2-chloro-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate3-Methyl 5-propan-2-yl 2-chloro-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Database identifiers
- CAS
107610-52-6- PubChem CID
- 3065293
- DTXSID
DTXSID20910379
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 694
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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