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7702-83-2

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Basic Information
CAS No.: 7702-83-2
Name: (2Z)-(4-methoxyphenyl)[(4Z)-4-{[(phenylcarbamoyl)oxy]imino}cyclohexa-2,5-dien-1-ylidene]ethanenitrile
Molecular Structure:
Molecular Structure of 7702-83-2 ((2Z)-(4-methoxyphenyl)[(4Z)-4-{[(phenylcarbamoyl)oxy]imino}cyclohexa-2,5-dien-1-ylidene]ethanenitrile)
Formula: C22H17N3O3
Molecular Weight: 371.395
Synonyms: 2,5-Cyclohexadiene-D1,a-acetonitrile, a-(p-methoxyphenyl)-4-oxo-, O-(phenylcarbamoyl)oxime(7CI);NSC 405908;[[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] N-phenylcarbamate;
Density: 1.17 g/cm3
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Specification

The Benzeneacetonitrile,4-methoxy-a-[4-[[[(phenylamino)carbonyl]oxy]imino]-2,5-cyclohexadien-1-ylidene]-(9CI), with the CAS registry number 7702-83-2, has the systematic name of (2Z)-(4-methoxyphenyl)[(4Z)-4-{[(phenylcarbamoyl)oxy]imino}cyclohexa-2,5-dien-1-ylidene]ethanenitrile. And the molecular formula of the chemical is C22H17N3O3.

The characteristics of Benzeneacetonitrile,4-methoxy-a-[4-[[[(phenylamino)carbonyl]oxy]imino]-2,5-cyclohexadien-1-ylidene]-(9CI) are as followings: (1)ACD/LogP: 3.80; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 74.92 Å2; (7)Index of Refraction: 1.596; (8)Molar Refractivity: 107.75 cm3; (9)Molar Volume: 316.6 cm3; (10)Polarizability: 42.71×10-24cm3; (11)Surface Tension: 45.5 dyne/cm; (12)Density: 1.17 g/cm3.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#C\C(=C\2/C=C\C(=N/OC(=O)Nc1ccccc1)/C=C/2)c3ccc(OC)cc3
(2)InChI: InChI=1/C22H17N3O3/c1-27-20-13-9-17(10-14-20)21(15-23)16-7-11-19(12-8-16)25-28-22(26)24-18-5-3-2-4-6-18/h2-14H,1H3,(H,24,26)/b21-16-,25-19+
(3)InChIKey: RCBHORXWXMEGKG-KZUYRNGCBZ