2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylidene}cyclohexane-1,3-dione

• ChemBase ID: 5931
• Molecular Formular: C14H10F3NO5
• Molecular Mass: 329.2281096
• Monoisotopic Mass: 329.05110709
• SMILES: O=C1CCCC(=O)C1=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• Canonical SMILES: O=C1CCCC(=O)C1=C(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)O
• InChI: InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2
• InChIKey: PMHVFNYNPNKNRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylidene}cyclohexane-1,3-dione
• IUPAC Traditional name: 2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylidene}cyclohexane-1,3-dione
• Synonyms: 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE

Database IDs

• PubChem SID: 99444778; 160969356
• PubChem CID: 5289053

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.132019
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5681913
• LogD (pH = 7.4): 0.24485864
• Log P: 2.9396434
• Molar Refractivity: 74.2777 cm^3
• Polarizability: 26.385479 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.75
• LOG S: -4.64
• Solubility (Water): 7.55e-03 g/l

DETAILS

DrugBank - DB08307

Drug information: experimental