Molecule ID: 81134

IUPAC Name: 4-hydroxy-3-methoxy-5-nitrobenzaldehyde

Description: The molecule is a member of the class of benzaldehydes that is vanillin in which the hydrogen ortho- to the hydroxy group is substituted by a nitro group. It is a member of benzaldehydes and a member of 2-nitrophenols. It derives from a vanillin.

SMILES: COc1cc(C=O)cc([N+](=O)[O-])c1O

SELFIES: [C][O][C][=C][C][Branch1][Ring1][C][=O][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][O]

InChI: InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3

Molecular Properties:
- Polar Surface Area: 92.4 Ų
- LogP: 1.4