methyl 3-nitro-4-(1H-pyrrol-1-yl)benzoate

• ChemBase ID: 43904
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1c(c(ccc1C(=O)OC)n1cccc1)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])n1cccc1
• InChI: InChI=1S/C12H10N2O4/c1-18-12(15)9-4-5-10(11(8-9)14(16)17)13-6-2-3-7-13/h2-8H,1H3
• InChIKey: ZNWOHFKNSLRESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-nitro-4-(1H-pyrrol-1-yl)benzoate
• IUPAC Traditional name: methyl 3-nitro-4-(pyrrol-1-yl)benzoate
• Synonyms: methyl 3-nitro-4-(1H-pyrrol-1-yl)benzenecarboxylate; Methyl 3-nitro-4-(1H-pyrrol-1-yl)-benzenecarboxylate; Methyl 3-nitro-4-(1H-pyrrol-1-yl)benzoate

Database IDs

• CAS Number: 937601-90-6
• MDL Number: MFCD08689768
• PubChem SID: 162048667
• PubChem CID: 18526181

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.663
• LogD (pH = 7.4): 2.663
• Log P: 2.663
• Molar Refractivity: 75.1604 cm^3
• Polarizability: 24.62739 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%