Nicotinic acid 4-formyl-phenyl ester
Basic information
- CAS
15131-72-3- Standard SMILES
O=Cc1ccc(OC(=O)c2cccnc2)cc1- InChIKey
MEASBTFUQUJCEP-UHFFFAOYSA-N- Molecular formula
- C13H9NO3
- Average molar mass
- 227.21 g/mol
- Monoisotopic mass
- 227.05824315
Names & identifiers
- Preferred name
- Nicotinic acid 4-formyl-phenyl ester
- IUPAC
- (4-formylphenyl) pyridine-3-carboxylate
- English name
- Nicotinic acid 4-formyl-phenyl ester
- Molecular formula
- C13H9NO3
- Molecular weight
- 227.22
Names & synonyms
15131-72-3nicotinic acid 4-formyl-phenyl ester4-formylphenyl pyridine-3-carboxylate4-formylphenyl nicotinate(4-formylphenyl) pyridine-3-carboxylateMLS000684236SMR0002680493-Pyridinecarboxylic acid, 4-formylphenyl esterOpera_ID_11414-nicotinoyloxybenzaldehydeCBMicro_031173MixCom6_001477
Show more names
Oprea1_595269Oprea1_684402CHEMBL1410818DTXSID20358151QAA13172AKOS000115354BIM-0031046.P001EN300-01144
Database identifiers
- CAS
15131-72-3- PubChem CID
- 878802
- DTXSID
DTXSID20358151- ChEMBL
CHEMBL1410818
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 56.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 272
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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