2-(nitroamino)acetic acid

• ChemBase ID: 244187
• Molecular Formular: C2H4N2O4
• Molecular Mass: 120.06416
• Monoisotopic Mass: 120.01710662
• SMILES: [N+](=O)(NCC(=O)O)[O-]
• Canonical SMILES: OC(=O)CN[N+](=O)[O-]
• InChI: InChI=1S/C2H4N2O4/c5-2(6)1-3-4(7)8/h3H,1H2,(H,5,6)
• InChIKey: MJHPFRRMGOFOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(nitroamino)acetic acid
• IUPAC Traditional name: (nitroamino)acetic acid
• Synonyms: 2-(nitroamino)acetic acid

Database IDs

• MDL Number: MFCD01724669
• PubChem SID: 164300097
• PubChem CID: 25184

CALCULATED PROPERTIES

• Acid pKa: 3.0273652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2823682
• LogD (pH = 7.4): -4.316001
• Log P: -0.8448028
• Molar Refractivity: 22.9897 cm^3
• Polarizability: 8.34925 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.099

Product Information

• Purity: 95%