2-methyl-3-(5-nitrofuran-2-carbonyl)indolizine-1-carbaldehyde

• ChemBase ID: 228950
• Molecular Formular: C15H10N2O5
• Molecular Mass: 298.2503
• Monoisotopic Mass: 298.05897143
• SMILES: c1(n2c(c(c1C)C=O)cccc2)C(=O)c1oc([N+](=O)[O-])cc1
• Canonical SMILES: O=Cc1c2ccccn2c(c1C)C(=O)c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C15H10N2O5/c1-9-10(8-18)11-4-2-3-7-16(11)14(9)15(19)12-5-6-13(22-12)17(20)21/h2-8H,1H3
• InChIKey: OLJDQPUMRHYUME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(5-nitrofuran-2-carbonyl)indolizine-1-carbaldehyde
• IUPAC Traditional name: 2-methyl-3-(5-nitrofuran-2-carbonyl)indolizine-1-carbaldehyde
• Synonyms: 2-Methyl-3-(5-nitro-furan-2-carbonyl)-indolizine-1-carbaldehyde

Database IDs

• MDL Number: MFCD06660573
• PubChem SID: 164284860
• PubChem CID: 3713369

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3045595
• LogD (pH = 7.4): 2.3045595
• Log P: 2.3045595
• Molar Refractivity: 79.1878 cm^3
• Polarizability: 28.976095 Å^3
• Polar Surface Area: 97.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.727

Product Information

• Purity: 95%