methyl 2-formyl-4-methyl-4H-furo[3,2-b]pyrrole-5-carboxylate

• ChemBase ID: 101800
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c12c(cc(n1C)C(=O)OC)oc(c2)C=O
• Canonical SMILES: COC(=O)c1cc2c(n1C)cc(o2)C=O
• InChI: InChI=1S/C10H9NO4/c1-11-7-3-6(5-12)15-9(7)4-8(11)10(13)14-2/h3-5H,1-2H3
• InChIKey: VUQKFEPTRLQDRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-formyl-4-methyl-4H-furo[3,2-b]pyrrole-5-carboxylate
• IUPAC Traditional name: methyl 2-formyl-4-methylfuro[3,2-b]pyrrole-5-carboxylate
• Synonyms: methyl 2-formyl-4-methyl-4H-furo[3,2-b]pyrrole-5-carboxylate

Database IDs

• CAS Number: 164667-56-5
• MDL Number: MFCD08060547
• PubChem SID: 162087990
• PubChem CID: 7537673

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0213121
• LogD (pH = 7.4): 1.0213121
• Log P: 1.0213121
• Molar Refractivity: 52.7964 cm^3
• Polarizability: 20.539236 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%