6,8-dibromo-2-imino-2H-chromene-3-carboxamide

• ChemBase ID: 183526
• Molecular Formular: C10H6Br2N2O2
• Molecular Mass: 345.97484
• Monoisotopic Mass: 343.87960144
• SMILES: c1(c(=N)oc2c(c1)cc(cc2Br)Br)C(=O)N
• Canonical SMILES: Brc1cc(Br)c2c(c1)cc(c(=N)o2)C(=O)N
• InChI: InChI=1S/C10H6Br2N2O2/c11-5-1-4-2-6(9(13)15)10(14)16-8(4)7(12)3-5/h1-3,14H,(H2,13,15)
• InChIKey: FMJMZJDFWVXJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-2-imino-2H-chromene-3-carboxamide
• IUPAC Traditional name: 6,8-dibromo-2-iminochromene-3-carboxamide

Database IDs

• PubChem SID: 164239436
• PubChem CID: 695972

CALCULATED PROPERTIES

• Acid pKa: 13.6485815
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1103709
• LogD (pH = 7.4): 2.1137834
• Log P: 2.1138268
• Molar Refractivity: 77.1627 cm^3
• Polarizability: 25.371975 Å^3
• Polar Surface Area: 76.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds