2-chloro-1-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 240292
• Molecular Formular: C14H13ClN2O3
• Molecular Mass: 292.71762
• Monoisotopic Mass: 292.06146997
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C14H13ClN2O3/c1-9-6-13(14(18)8-15)10(2)16(9)11-4-3-5-12(7-11)17(19)20/h3-7H,8H2,1-2H3
• InChIKey: QOZASFMCZPUFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone
• Synonyms: 2-chloro-1-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]ethanone

Database IDs

• MDL Number: MFCD06253999
• PubChem SID: 164296202
• PubChem CID: 2526861

CALCULATED PROPERTIES

• Acid pKa: 15.319754
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.444
• LogD (pH = 7.4): 2.444
• Log P: 2.444
• Molar Refractivity: 88.5905 cm^3
• Polarizability: 29.284355 Å^3
• Polar Surface Area: 67.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.627

Product Information

• Purity: 95%