2-nitro-5-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 42636
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c1(c(ccc(c1)N1CCCC1)[N+](=O)[O-])C(=O)N
• Canonical SMILES: NC(=O)c1cc(ccc1[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C11H13N3O3/c12-11(15)9-7-8(13-5-1-2-6-13)3-4-10(9)14(16)17/h3-4,7H,1-2,5-6H2,(H2,12,15)
• InChIKey: AAZGZPUPRNPHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: 2-nitro-5-(pyrrolidin-1-yl)benzamide
• Synonyms: 2-Nitro-5-(1-pyrrolidinyl)benzenecarboxamide

Database IDs

• CAS Number: 299897-90-8
• MDL Number: MFCD03791248
• PubChem SID: 162047399
• PubChem CID: 2764525

CALCULATED PROPERTIES

• Acid pKa: 12.28747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2777106
• LogD (pH = 7.4): 1.2777166
• Log P: 1.2777116
• Molar Refractivity: 64.4307 cm^3
• Polarizability: 22.87071 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248 °C; 246-248°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%