1-(2-chloro-5-nitrophenyl)-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 82548
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)C(=O)/C=C/N(C)C)[O-]
• Canonical SMILES: CN(/C=C/C(=O)c1cc(ccc1Cl)[N+](=O)[O-])C
• InChI: InChI=1S/C11H11ClN2O3/c1-13(2)6-5-11(15)9-7-8(14(16)17)3-4-10(9)12/h3-7H,1-2H3
• InChIKey: OJEXDJAOLCZBFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-5-nitrophenyl)-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-chloro-5-nitrophenyl)-3-(dimethylamino)prop-2-en-1-one
• Synonyms: 1-(2-Chloro-5-nitrophenyl)-3-(dimethylamino)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00111429
• PubChem SID: 162069667
• PubChem CID: 5708980

CALCULATED PROPERTIES

• Acid pKa: 16.522305
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8057063
• LogD (pH = 7.4): 2.4025698
• Log P: 2.4192502
• Molar Refractivity: 66.9425 cm^3
• Polarizability: 24.30564 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant