1-(2H3)methyl-2-(4-methylbenzoyl)-1H-pyrrole

• ChemBase ID: 173925
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1(cccn1C)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1cccn1C
• InChI: InChI=1S/C13H13NO/c1-10-5-7-11(8-6-10)13(15)12-4-3-9-14(12)2/h3-9H,1-2H3
• InChIKey: WKUBFPPJDMDEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-2-(4-methylbenzoyl)-1H-pyrrole
• IUPAC Traditional name: 1-(^2H₃)methyl-2-(4-methylbenzoyl)pyrrole
• Synonyms: 1-Methyl-d3-2-p-methylbenzoyl Pyrrole; 1-Methyl-d3-2-p-toluoylpyrrole; (4-methylphenyl)(1-methyl-d3-1H-pyrrol-2-yl)methanone; (1-Methyl-d3-1H-pyrrol-2-yl)(4-methylphenyl)methanone; 1-Methyl-d3-2-(4-methylbenzoyl)pyrrole

Database IDs

• CAS Number: 1185001-74-4
• PubChem SID: 164229835
• PubChem CID: 46782274

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1695817
• LogD (pH = 7.4): 3.1695817
• Log P: 3.1695817
• Molar Refractivity: 61.2077 cm^3
• Polarizability: 23.313864 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Semi-Solid