The Ethyl 4-isocyanobutanoate, with the CAS registry number 5096-13-9, is also known as 1-Benzyl-3-carbamoylpyridinium chloride. Its EINECS number is 225-814-5. This chemical's molecular formula is C₁₃H₁₃ClN₂O and molecular weight is 248.71. What's more, its IUPAC name is 1-Benzylpyridin-1-ium-3-carboxamide chloride. Its classification code is Drug/Therapeutic Agent.

Physical properties of Ethyl 4-isocyanobutanoate are: (1)ACD/LogP: -0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.73; (4)ACD/LogD (pH 7.4): -0.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.57; (8)ACD/KOC (pH 7.4): 9.57; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 24.19 Å².

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)N.[Cl-]
(2)InChI: InChI=1S/C13H12N2O.ClH/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11;/h1-8,10H,9H2,(H-,14,16);1H
(3)InChIKey: XLYNVJJFQHWCEU-UHFFFAOYSA-N

The toxicity data is as follows: