3-nitro-4-(pyrrolidin-1-yl)aniline

• ChemBase ID: 22175
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCCC1)N
• Canonical SMILES: Nc1ccc(c(c1)[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C10H13N3O2/c11-8-3-4-9(10(7-8)13(14)15)12-5-1-2-6-12/h3-4,7H,1-2,5-6,11H2
• InChIKey: IDOBTERZRKDEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(pyrrolidin-1-yl)aniline
• IUPAC Traditional name: 3-nitro-4-(pyrrolidin-1-yl)aniline
• Synonyms: 3-Nitro-4-pyrrolidin-1-ylaniline; 3-Nitro-4-(pyrrolidin-1-yl)aniline

Database IDs

• MDL Number: MFCD09027736
• PubChem SID: 160985482
• PubChem CID: 20561443

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.586337
• LogD (pH = 7.4): 1.5979947
• Log P: 1.5981454
• Molar Refractivity: 60.0527 cm^3
• Polarizability: 21.128925 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-120°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false