3-(hydroxynitroso)-2-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 25269
• Molecular Formular: C11H13N2O4
• Molecular Mass: 237.23192
• Monoisotopic Mass: 237.08753191
• SMILES: C(=O)(c1c(c(ccc1)[N+]([O-])O)N1CCCC1)O
• Canonical SMILES: OC(=O)c1cccc(c1N1CCCC1)[N+](O)[O-]
• InChI: InChI=1S/C11H14N2O4/c14-11(15)8-4-3-5-9(13(16)17)10(8)12-6-1-2-7-12/h3-5,13,16H,1-2,6-7H2,(H,14,15)
• InChIKey: DZJALWWDVXTHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxynitroso)-2-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 3-(hydroxynitroso)-2-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 3-[Hydroxy(oxido)amino]-2-pyrrolidin-1-yl-benzoic acid

Database IDs

• MDL Number: MFCD06809636
• PubChem SID: 160988576
• PubChem CID: 56829420

CALCULATED PROPERTIES

• Acid pKa: 5.067154
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.014417707
• LogD (pH = 7.4): -1.7247283
• Log P: 0.58341056
• Molar Refractivity: 63.8477 cm^3
• Polarizability: 22.88984 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false