Acetamide,2-cyano-N-[(methylamino)carbonyl]- CAS NO.6972-77-6

The Acetamide,2-cyano-N-[(methylamino)carbonyl]-, with the CAS registry number 6972-77-6 and EINECS registry number 230-212-0, has the systematic name and IUPAC name of 2-cyano-N-(methylcarbamoyl)acetamide. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₅H₇N₃O₂.

The characteristics of Acetamide,2-cyano-N-[(methylamino)carbonyl]- are as followings: (1)ACD/LogP: -1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.19; (4)ACD/LogD (pH 7.4): -2.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.17; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 64.41 Å²; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 32.37 cm³; (15)Molar Volume: 116.3 cm³; (16)Polarizability: 12.83×10^-24cm³; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 1.213 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(NC(=O)NC)CC#N
(2)InChI: InChI=1/C5H7N3O2/c1-7-5(10)8-4(9)2-3-6/h2H2,1H3,(H2,7,8,9,10)
(3)InChIKey: JUFPKJMSAUDBBT-UHFFFAOYAF

The toxicity data is as follows:

The Acetamide,2-cyano-N-[(methylamino)carbonyl]-, with the CAS registry number 6972-77-6 and EINECS registry number 230-212-0, has the systematic name and IUPAC name of 2-cyano-N-(methylcarbamoyl)acetamide. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₅H₇N₃O₂.

The characteristics of Acetamide,2-cyano-N-[(methylamino)carbonyl]- are as followings: (1)ACD/LogP: -1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.19; (4)ACD/LogD (pH 7.4): -2.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.17; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 64.41 Å²; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 32.37 cm³; (15)Molar Volume: 116.3 cm³; (16)Polarizability: 12.83×10^-24cm³; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 1.213 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(NC(=O)NC)CC#N
(2)InChI: InChI=1/C5H7N3O2/c1-7-5(10)8-4(9)2-3-6/h2H2,1H3,(H2,7,8,9,10)
(3)InChIKey: JUFPKJMSAUDBBT-UHFFFAOYAF

The toxicity data is as follows: