GXY
- Molecular formula
- C8 H10 Br N O2
- Molecular weight (g/mol)
- 232.08
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 4-bromo-2,5-dimethoxyaniline
- SMILES
- COc1cc(c(cc1Br)OC)N
- Isomeric SMILES
- COc1cc(c(cc1Br)OC)N
- InChI
- InChI=1S/C8H10BrNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3
- InChIKey
- YLONQFVJDASUEB-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 3
- HBD
- 1
- TPSA (Ų)
- 44.48
- cLogP
- 2.05
- Chiral atoms
- 0
- Molar refractivity
- 51.66
- Rings
- 1
- Aromatic rings
- 1
- Fraction Csp³
- 0.25
- Formal charge
- 0
Calculated properties
QED0.793
NPScore-0.06523355
SAScore6.872292029