2-methyl-4-nitro-N-(pyrrolidin-3-yl)benzamide hydrochloride

• ChemBase ID: 243357
• Molecular Formular: C12H16ClN3O3
• Molecular Mass: 285.72674
• Monoisotopic Mass: 285.08801907
• SMILES: [N+](=O)(c1cc(c(C(=O)NC2CCNC2)cc1)C)[O-].Cl
• Canonical SMILES: O=C(c1ccc(cc1C)[N+](=O)[O-])NC1CNCC1.Cl
• InChI: InChI=1S/C12H15N3O3.ClH/c1-8-6-10(15(17)18)2-3-11(8)12(16)14-9-4-5-13-7-9;/h2-3,6,9,13H,4-5,7H2,1H3,(H,14,16);1H
• InChIKey: MPTYEXDLSKAWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitro-N-(pyrrolidin-3-yl)benzamide hydrochloride
• IUPAC Traditional name: 2-methyl-4-nitro-N-(pyrrolidin-3-yl)benzamide hydrochloride
• Synonyms: 2-methyl-4-nitro-N-(pyrrolidin-3-yl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD22578656
• PubChem SID: 164299267
• PubChem CID: 71757235

CALCULATED PROPERTIES

• Acid pKa: 14.302793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1480792
• LogD (pH = 7.4): -1.7267627
• Log P: 1.0847661
• Molar Refractivity: 67.69 cm^3
• Polarizability: 24.992777 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.071

Product Information

• Purity: 95%