3-Pyridinecarbonitrile,5-bromo-1,2-dihydro-2-oxo- (405224-22-8)

The 5-Bromo-2-hydroxynicotinonitrile, with the CAS registry number 405224-22-8, is also known as 3-Pyridinecarbonitrile, 5-bromo-1,2-dihydro-2-oxo-. It belongs to the product categories of Blocks; Bromides; Carboxes; Pyridines. This chemical's molecular formula is C₆H₃BrN₂O and formula weight is 199.00. What's more, its systematic name is called 5-Bromo-2-oxo-1,2-dihydropyridine-3-carbonitrile.

Physical properties about this chemical are: (1)ACD/LogP: -0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 11.63; (6)ACD/KOC (pH 7.4): 2.56; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 44.1 Å²; (11)Index of Refraction: 1.633; (12)Molar Refractivity: 38.58 cm³; (13)Molar Volume: 107.9 cm³; (14)Surface Tension: 62.9 dyne/cm; (15)Density: 1.84 g/cm³; (16)Flash Point: 130.5 °C; (17)Melting Point: 219-221 °C; (18) Enthalpy of Vaporization: 53.16 kJ/mol; (19)Boiling Point: 292.1 °C at 760 mmHg; (20)Vapour Pressure: 0.00187 mmHg at 25°C; (21)Storage Temp.: keep cold.

You can still convert the following datas into molecular structure:
(1)SMILES: N#C\C1=C\C(\Br)=C/NC1=O
(2)InChI: InChI=1/C6H3BrN2O/c7-5-1-4(2-8)6(10)9-3-5/h1,3H,(H,9,10)
(3)InChIKey: SWTLLSLCDHXNIU-UHFFFAOYAV