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

• ChemBase ID: 44264
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1cc(cc(c1N1CCCC1)C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(ccc1N1CCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O3/c14-8-9-7-10(13(15)16)3-4-11(9)12-5-1-2-6-12/h3-4,7-8H,1-2,5-6H2
• InChIKey: FSYPVHLPBAAKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(pyrrolidin-1-yl)benzaldehyde
• IUPAC Traditional name: 5-nitro-2-(pyrrolidin-1-yl)benzaldehyde
• Synonyms: 5-Nitro-2-(1-pyrrolidinyl)benzenecarbaldehyde; 5-Nitro-2-(pyrrolidin-1-yl)benzaldehyde; 5-nitro-2-pyrrolidin-1-ylbenzaldehyde

Database IDs

• CAS Number: 30742-59-7
• MDL Number: MFCD00455053
• PubChem SID: 162049027
• PubChem CID: 2794873

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1395736
• LogD (pH = 7.4): 2.1395736
• Log P: 2.1395736
• Molar Refractivity: 61.9363 cm^3
• Polarizability: 21.898792 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.606

Safety Information

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

Product Information

• Purity: >95%; 95%