Basic information
- CAS
1214383-37-5- Standard SMILES
COC(=O)c1cc(-c2ccncc2)cc([N+](=O)[O-])c1- InChIKey
GQRVATBVRHIZKR-UHFFFAOYSA-N- Molecular formula
- C13H10N2O4
- Average molar mass
- 258.23 g/mol
- Monoisotopic mass
- 258.0640568
Names & identifiers
- Preferred name
- Benzoic acid, 3-nitro-5-(4-pyridinyl)-, methyl ester
- IUPAC
- methyl 3-nitro-5-pyridin-4-ylbenzoate
Names & synonyms
Methyl 3-nitro-5-(pyridin-4-yl)benzoateBenzoic acid, 3-nitro-5-(4-pyridinyl)-, methyl ester1214383-37-5SCHEMBL2684708GQRVATBVRHIZKR-UHFFFAOYSA-NDTXSID101218558AKOS017553184Z1505639510
Database identifiers
- CAS
1214383-37-5- PubChem CID
- 46317472
- DTXSID
DTXSID101218558
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 85 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 336
Related reactions
2 records
Compound notes
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