methyl 3-[4-(morpholin-4-yl)-3-nitrophenyl]prop-2-enoate

• ChemBase ID: 84717
• Molecular Formular: C14H16N2O5
• Molecular Mass: 292.28724
• Monoisotopic Mass: 292.10592162
• SMILES: [N+](=O)(c1c(ccc(c1)/C=C/C(=O)OC)N1CCOCC1)[O-]
• Canonical SMILES: COC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C14H16N2O5/c1-20-14(17)5-3-11-2-4-12(13(10-11)16(18)19)15-6-8-21-9-7-15/h2-5,10H,6-9H2,1H3
• InChIKey: YUDCUKRNJBKFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(morpholin-4-yl)-3-nitrophenyl]prop-2-enoate
• IUPAC Traditional name: methyl 3-[4-(morpholin-4-yl)-3-nitrophenyl]prop-2-enoate
• Synonyms: methyl 3-(4-morpholino-3-nitrophenyl)acrylate

Database IDs

• MDL Number: MFCD01312988
• PubChem SID: 162071833
• PubChem CID: 5712098

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3448412
• LogD (pH = 7.4): 2.3448412
• Log P: 2.3448412
• Molar Refractivity: 78.6568 cm^3
• Polarizability: 28.693462 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true