2-{3-[(1E)-2-nitroprop-1-en-1-yl]phenoxy}pyrimidine

• ChemBase ID: 40587
• Molecular Formular: C13H11N3O3
• Molecular Mass: 257.24474
• Monoisotopic Mass: 257.08004123
• SMILES: C(=C\c1cc(Oc2ncccn2)ccc1)(\C)/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C(=C/c1cccc(c1)Oc1ncccn1)/C
• InChI: InChI=1S/C13H11N3O3/c1-10(16(17)18)8-11-4-2-5-12(9-11)19-13-14-6-3-7-15-13/h2-9H,1H3/b10-8+
• InChIKey: JOPUTQJJORGABZ-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(1E)-2-nitroprop-1-en-1-yl]phenoxy}pyrimidine
• IUPAC Traditional name: 2-{3-[(1E)-2-nitroprop-1-en-1-yl]phenoxy}pyrimidine
• Synonyms: 2-[3-(2-Nitro-1-propenyl)phenoxy]pyrimidine

Database IDs

• MDL Number: MFCD03791172
• PubChem SID: 162045350
• PubChem CID: 5706799

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.455249
• LogD (pH = 7.4): 2.4552503
• Log P: 2.4552503
• Molar Refractivity: 70.7185 cm^3
• Polarizability: 26.146753 Å^3
• Polar Surface Area: 80.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83 °C; 81-83°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%