2-[(3-methylbutyl)amino]-5-nitrobenzonitrile

• ChemBase ID: 33978
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NCCC(C)C)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NCCC(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C12H15N3O2/c1-9(2)5-6-14-12-4-3-11(15(16)17)7-10(12)8-13/h3-4,7,9,14H,5-6H2,1-2H3
• InChIKey: CKOLPRKJMUFHSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylbutyl)amino]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[(3-methylbutyl)amino]-5-nitrobenzonitrile
• Synonyms: 2-[(3-Methylbutyl)amino]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD09455423
• PubChem SID: 160997285
• PubChem CID: 17221358

CALCULATED PROPERTIES

• Acid pKa: 14.3354435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.853022
• LogD (pH = 7.4): 2.8530223
• Log P: 2.8530223
• Molar Refractivity: 67.7203 cm^3
• Polarizability: 24.375477 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false