methyl 3-formyl-5-nitrobenzoate

• ChemBase ID: 806575
• Molecular Formular: C9H7NO5
• Molecular Mass: 209.15558
• Monoisotopic Mass: 209.03242233
• SMILES: c1(C(=O)OC)cc(cc(c1)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1cc(cc(c1)[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C9H7NO5/c1-15-9(12)7-2-6(5-11)3-8(4-7)10(13)14/h2-5H,1H3
• InChIKey: VWRFFTKYHYLALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-formyl-5-nitrobenzoate
• IUPAC Traditional name: methyl 3-formyl-5-nitrobenzoate
• Synonyms: METHYL 3-FORMYL-5-NITROBENZOATE

Database IDs

• CAS Number: 172899-78-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6292093
• LogD (pH = 7.4): 1.6292093
• Log P: 1.6292093
• Molar Refractivity: 50.9878 cm^3
• Polarizability: 18.657635 Å^3
• Polar Surface Area: 86.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%