6-bromo-2-imino-2H-chromene-3-carbonitrile

• ChemBase ID: 87862
• Molecular Formular: C10H5BrN2O
• Molecular Mass: 249.0635
• Monoisotopic Mass: 247.95852479
• SMILES: o1c2c(cc(cc2)Br)cc(c1=N)C#N
• Canonical SMILES: Brc1cc2cc(C#N)c(=N)oc2cc1
• InChI: InChI=1S/C10H5BrN2O/c11-8-1-2-9-6(4-8)3-7(5-12)10(13)14-9/h1-4,13H
• InChIKey: CLQWATANMIRGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-imino-2H-chromene-3-carbonitrile
• IUPAC Traditional name: 6-bromo-2-iminochromene-3-carbonitrile
• Synonyms: 6-Bromo-3-cyano-2-iminocoumarin

Database IDs

• MDL Number: MFCD00115365
• PubChem SID: 162074902
• PubChem CID: 2737462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3732576
• LogD (pH = 7.4): 2.3765898
• Log P: 2.3766325
• Molar Refractivity: 66.697 cm^3
• Polarizability: 20.882835 Å^3
• Polar Surface Area: 56.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant