phenyl 3-(2-chloro-5-nitrophenyl)prop-2-enoate

• ChemBase ID: 79374
• Molecular Formular: C15H10ClNO4
• Molecular Mass: 303.6972
• Monoisotopic Mass: 303.02983549
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)/C=C/C(=O)Oc1ccccc1)[O-]
• Canonical SMILES: O=C(Oc1ccccc1)/C=C/c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H10ClNO4/c16-14-8-7-12(17(19)20)10-11(14)6-9-15(18)21-13-4-2-1-3-5-13/h1-10H
• InChIKey: OMMFGDMDVADRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 3-(2-chloro-5-nitrophenyl)prop-2-enoate
• IUPAC Traditional name: phenyl 3-(2-chloro-5-nitrophenyl)prop-2-enoate
• Synonyms: phenyl 3-(2-chloro-5-nitrophenyl)acrylate

Database IDs

• MDL Number: MFCD00098318
• PubChem SID: 162044137
• PubChem CID: 5708535

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.717301
• LogD (pH = 7.4): 4.717301
• Log P: 4.717301
• Molar Refractivity: 79.7361 cm^3
• Polarizability: 29.797308 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true