6-methyl-8-nitro-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 36437
• Molecular Formular: C11H7NO5
• Molecular Mass: 233.17698
• Monoisotopic Mass: 233.03242233
• SMILES: c1(cc(c2c(c1)c(=O)c(co2)C=O)[N+](=O)[O-])C
• Canonical SMILES: O=Cc1coc2c(c1=O)cc(cc2[N+](=O)[O-])C
• InChI: InChI=1S/C11H7NO5/c1-6-2-8-10(14)7(4-13)5-17-11(8)9(3-6)12(15)16/h2-5H,1H3
• InChIKey: SXWLMTKBGJSOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-8-nitro-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-methyl-8-nitro-4-oxochromene-3-carbaldehyde
• Synonyms: 6-Methyl-8-nitro-4-oxo-4H-chromene-3-carbaldehyde

Database IDs

• MDL Number: MFCD11899888
• PubChem SID: 160999744
• PubChem CID: 23630751

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.551513
• LogD (pH = 7.4): 1.551513
• Log P: 1.551513
• Molar Refractivity: 58.8029 cm^3
• Polarizability: 21.27738 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false