2-(Hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid
Basic information
- CAS
118935-45-8- Standard SMILES
Cc1nc(CO)c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)O- InChIKey
AHWSYJODUNYVKH-UHFFFAOYSA-N- Molecular formula
- C15H12N2O7
- Average molar mass
- 332.26 g/mol
- Monoisotopic mass
- 332.06445073
Names & identifiers
- Preferred name
- 2-(Hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid
- IUPAC
- 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
Names & synonyms
DTXSID1011461492-(Hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid118935-45-82-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
Database identifiers
- CAS
118935-45-8- PubChem CID
- 20161417
- DTXSID
DTXSID101146149
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 507
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Compound notes
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