3-methyl-6-nitro-2H-chromen-2-one

• ChemBase ID: 10125
• Molecular Formular: C10H7NO4
• Molecular Mass: 205.16688
• Monoisotopic Mass: 205.03750771
• SMILES: c1(ccc2c(c1)cc(c(=O)o2)C)[N+](=O)[O-]
• Canonical SMILES: Cc1cc2cc(ccc2oc1=O)[N+](=O)[O-]
• InChI: InChI=1S/C10H7NO4/c1-6-4-7-5-8(11(13)14)2-3-9(7)15-10(6)12/h2-5H,1H3
• InChIKey: PWANMOIIIMORBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-nitro-2H-chromen-2-one
• IUPAC Traditional name: 3-methyl-6-nitrochromen-2-one
• Synonyms: 3-Methyl-6-nitrocoumarin

Database IDs

• CAS Number: 103030-08-6
• MDL Number: MFCD01941323
• PubChem SID: 160973432
• PubChem CID: 2736912

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.1188943
• LogD (pH = 7.4): 2.1188943
• Log P: 2.1188943
• Molar Refractivity: 53.2304 cm^3
• Polarizability: 19.463854 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 220-222°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false