4-[bis(prop-2-en-1-yl)amino]-3-nitrobenzoic acid

• ChemBase ID: 48270
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: c1([N+](=O)[O-])c(ccc(c1)C(=O)O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(c1ccc(cc1[N+](=O)[O-])C(=O)O)CC=C
• InChI: InChI=1S/C13H14N2O4/c1-3-7-14(8-4-2)11-6-5-10(13(16)17)9-12(11)15(18)19/h3-6,9H,1-2,7-8H2,(H,16,17)
• InChIKey: YCSAZMNWWVVNSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(prop-2-en-1-yl)amino]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[bis(prop-2-en-1-yl)amino]-3-nitrobenzoic acid
• Synonyms: 4-(Diallylamino)-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD12621980
• PubChem SID: 162053033
• PubChem CID: 28399855

CALCULATED PROPERTIES

• Acid pKa: 4.334007
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9485728
• LogD (pH = 7.4): 0.20338097
• Log P: 3.1413565
• Molar Refractivity: 73.3929 cm^3
• Polarizability: 26.258137 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false