3-Pyridinecarbonylazide (4013-72-3)

The Nicotinoyl azide, with cas registry number 4013-72-3, belongs to the following product categories: pyridine-3-carbonyl azide. And its IUPAC name the same one. Besides this, it is also called Nicotinoyl azide.

Physical properties about this chemical are: (1)ACD/LogP: -0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.81; (4)ACD/LogD (pH 7.4): -0.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.61; (8)ACD/KOC (pH 7.4): 8.62; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.32 Å².

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(/N=[N+]=[N-])c1cccnc1
(2)InChI: InChI=1/C6H4N4O/c7-10-9-6(11)5-2-1-3-8-4-5/h1-4H
(3)InChIKey: ZNSIOEUWGZNHAQ-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C6H4N4O/c7-10-9-6(11)5-2-1-3-8-4-5/h1-4H
(5)Std. InChIKey: ZNSIOEUWGZNHAQ-UHFFFAOYSA-N

The toxicity data is as follows: