(4-nitro-1H-pyrrol-2-yl)methanol

• ChemBase ID: 51024
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: c1([N+](=O)[O-])cc([nH]c1)CO
• Canonical SMILES: OCc1[nH]cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C5H6N2O3/c8-3-4-1-5(2-6-4)7(9)10/h1-2,6,8H,3H2
• InChIKey: MVRVBUWEIJAYLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitro-1H-pyrrol-2-yl)methanol
• IUPAC Traditional name: (4-nitro-1H-pyrrol-2-yl)methanol
• Synonyms: (4-Nitro-1H-pyrrol-2-yl)methanol

Database IDs

• CAS Number: 30078-13-8
• MDL Number: MFCD14584840
• PubChem SID: 162055787
• PubChem CID: 21820963

CALCULATED PROPERTIES

• Acid pKa: 12.108731
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14576536
• LogD (pH = 7.4): 0.1457573
• Log P: 0.14576547
• Molar Refractivity: 34.8349 cm^3
• Polarizability: 12.494811 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94 °C; 92-94°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%