2-(4-methoxyphenyl)-3-nitro-2H-chromene

• ChemBase ID: 252008
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: C1(=Cc2c(OC1c1ccc(cc1)OC)cccc2)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1)C1Oc2ccccc2C=C1[N+](=O)[O-]
• InChI: InChI=1S/C16H13NO4/c1-20-13-8-6-11(7-9-13)16-14(17(18)19)10-12-4-2-3-5-15(12)21-16/h2-10,16H,1H3
• InChIKey: VWHLPNCPVHZLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-3-nitro-2H-chromene
• IUPAC Traditional name: 2-(4-methoxyphenyl)-3-nitro-2H-chromene
• Synonyms: 2-(4-methoxyphenyl)-3-nitro-2H-chromene

Database IDs

• CAS Number: 57544-02-2
• MDL Number: MFCD00176027
• PubChem SID: 164307918
• PubChem CID: 2732134

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.140252
• LogD (pH = 7.4): 3.140252
• Log P: 3.140252
• Molar Refractivity: 78.359 cm^3
• Polarizability: 29.640293 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.631

Product Information

• Purity: 95%