3-(4-nitrophenoxy)propan-1-ol

• ChemBase ID: 5360
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: C(O)CCOc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OCCCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H11NO4/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,11H,1,6-7H2
• InChIKey: XHRNQMMJGWBTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenoxy)propan-1-ol
• IUPAC Traditional name: 3-(4-nitrophenoxy)propan-1-ol
• Synonyms: 3-(4-NITRO-PHENOXY)-PROPAN-1-OL

Database IDs

• PubChem SID: 99444193; 160968789
• PubChem CID: 4474777

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.898743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1254165
• LogD (pH = 7.4): 1.1254165
• Log P: 1.1254165
• Molar Refractivity: 51.0036 cm^3
• Polarizability: 19.072762 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.66
• LOG S: -2.01
• Solubility (Water): 1.93e+00 g/l

DETAILS

DrugBank - DB07722

Drug information: experimental