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Substance Name: Benzonitrile, 4-(6,8-dioxa-3-azabicyclo(3.2.1)oct-5-yl)-, (Z)-2-butenedioate (1:1)
RN: 84509-14-8
InChIKey: GWAJBNNARCOFOX-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C12-H12-N2-O2.C4-H4-O4

Molecular Weight

  • 332.3104
 
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Names and Synonyms

Synonym

  • 4-(6,8-Dioxa-3-azabicyclo(3.2.1)oct-5-yl)benzonitrile (Z)-2-butenedioate (1:1)

Systematic Name

  • Benzonitrile, 4-(6,8-dioxa-3-azabicyclo(3.2.1)oct-5-yl)-, (Z)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 84509-14-8

System Generated Number

  • 0084509148

Molecular Formulas

Molecular Formula

  • C12-H12-N2-O2.C4-H4-O4

Molecular Formula Fragments

  • C12-H12-N2-O2
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C12H12N2O2.C4H4O4/c13-5-9-1-3-10(4-2-9)12-8-14-6-11(16-12)7-15-12;5-3(6)1-2-4(7)8/h1-4,11,14H,6-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

GWAJBNNARCOFOX-WLHGVMLRSA-N

Smiles

c1cc(ccc1C#N)C23CNCC(O2)CO3.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 280mg/kg (280mg/kg)   United States Patent Document. Vol. #4463004,