2-(2-methyl-4,6-dinitrophenyl)ethan-1-ol

• ChemBase ID: 180501
• Molecular Formular: C9H10N2O5
• Molecular Mass: 226.1861
• Monoisotopic Mass: 226.05897143
• SMILES: C(Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C)O
• Canonical SMILES: OCCc1c(C)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O5/c1-6-4-7(10(13)14)5-9(11(15)16)8(6)2-3-12/h4-5,12H,2-3H2,1H3
• InChIKey: YJCWLPYATMPSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-4,6-dinitrophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(2-methyl-4,6-dinitrophenyl)ethanol
• Synonyms: 2-(2-Methyl-4,6-dinitrophenyl)ethanol

Database IDs

• PubChem SID: 164236411
• PubChem CID: 71753081

CALCULATED PROPERTIES

• Acid pKa: 15.596667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.887947
• LogD (pH = 7.4): 1.887947
• Log P: 1.887947
• Molar Refractivity: 57.3195 cm^3
• Polarizability: 20.22154 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true