Nombre: 4-hydroxy-3-[3-methyl-1-(3-oxidopyrimidin-3-ium-4-yl)but-2-enyl]benzonitrile

SMILES: CC(=CC(C1=[N+](C=NC=C1)[O-])C2=C(C=CC(=C2)C#N)O)C

Molecular Processing

Molecular formula

C16H15N3O2

Molecular weight

281.32

Exact mass

281.1164

XLogP

2.39

TPSA

83.85

H-bond donors

H-bond acceptors

Rotatable bonds

Heavy atoms

Rings

Aromatic rings

Saturated rings

Aliphatic rings

Stereo centers

Undefined stereo

Formal charge

Heteroatoms

Covalent units

Fraction Csp3

0.188

Molar refractivity

77.29

Supplementary Information

InChIKey: BXAVGDFYUCYSGB-UHFFFAOYSA-N

Sinónimos

SCHEMBL9629867BXAVGDFYUCYSGB-UHFFFAOYSA-N6-[5-cyano-2-hydroxy-alpha-(2-methylpropenyl)benzyl]pyrimidine 1-oxide