2-[(dimethylamino)methyl]-3-nitrophenol

• ChemBase ID: 121539
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(c([N+](=O)[O-])cccc1O)CN(C)C
• Canonical SMILES: CN(Cc1c(O)cccc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H12N2O3/c1-10(2)6-7-8(11(13)14)4-3-5-9(7)12/h3-5,12H,6H2,1-2H3
• InChIKey: QEFBLAZJRCGZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-3-nitrophenol
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-3-nitrophenol
• Synonyms: 2-((dimethylamino)methyl)-3-nitrophenol

Database IDs

• PubChem SID: 162215892
• PubChem CID: 541952

CALCULATED PROPERTIES

• Acid pKa: 7.045108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82624036
• LogD (pH = 7.4): 0.517472
• Log P: 0.54784447
• Molar Refractivity: 53.9063 cm^3
• Polarizability: 19.864723 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true