3-[4-(2-methoxyethoxy)-3-nitrophenyl]prop-2-enoic acid

• ChemBase ID: 84153
• Molecular Formular: C12H13NO6
• Molecular Mass: 267.23472
• Monoisotopic Mass: 267.07428714
• SMILES: [N+](=O)(c1cc(ccc1OCCOC)/C=C/C(=O)O)[O-]
• Canonical SMILES: COCCOc1ccc(cc1[N+](=O)[O-])/C=C/C(=O)O
• InChI: InChI=1S/C12H13NO6/c1-18-6-7-19-11-4-2-9(3-5-12(14)15)8-10(11)13(16)17/h2-5,8H,6-7H2,1H3,(H,14,15)
• InChIKey: CLUHKBFRXSEJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methoxyethoxy)-3-nitrophenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[4-(2-methoxyethoxy)-3-nitrophenyl]prop-2-enoic acid
• Synonyms: 3-[4-(2-methoxyethoxy)-3-nitrophenyl]acrylic acid

Database IDs

• MDL Number: MFCD01764476
• PubChem SID: 162071269
• PubChem CID: 5365353

CALCULATED PROPERTIES

• Acid pKa: 3.222025
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.38515443
• LogD (pH = 7.4): -1.5700634
• Log P: 1.8714237
• Molar Refractivity: 67.8913 cm^3
• Polarizability: 25.078756 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true