2-[(2S)-heptan-2-yl]-4,6-dinitrophenol

• ChemBase ID: 5312
• Molecular Formular: C13H18N2O5
• Molecular Mass: 282.29242
• Monoisotopic Mass: 282.12157169
• SMILES: CCCCC[C@H](C)c1c(O)c(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCCCC[C@@H](c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3/t9-/m0/s1
• InChIKey: RROCMCBQTUYDSD-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-heptan-2-yl]-4,6-dinitrophenol
• IUPAC Traditional name: 2-[(2S)-heptan-2-yl]-4,6-dinitrophenol
• Synonyms: 2-[1-METHYLHEXYL]-4,6-DINITROPHENOL

Database IDs

• PubChem SID: 99444142; 160968741
• PubChem CID: 46937087

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5736527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6368482
• LogD (pH = 7.4): 2.6723626
• Log P: 4.5729327
• Molar Refractivity: 75.2831 cm^3
• Polarizability: 27.558613 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.76
• LOG S: -4.36
• Solubility (Water): 1.22e-02 g/l

DETAILS

DrugBank - DB07671

Drug information: experimental