chempirical

Cyanobenzocyclobuten

C9H5NCAS 117917-37-0127.15 g/mol

Open in Covalent MOL file
N
AlkeneNitrile

Properties

Molecular formula
C9H5N
Molar mass
127.15 g/mol
Exact mass
127.0422 Da
logP
2.06Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
117917-37-0
SMILES
C1=CC=C2C(=C1)C=C2C#N
InChIKey
HZTDUTYUVZYCSB-UHFFFAOYSA-N
InChI
InChI=1S/C9H5N/c10-6-8-5-7-3-1-2-4-9(7)8/h1-5H

Weigh it out

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Names and synonyms

3 names
  • Bicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carbonitrile
  • 1-Cyanobenzocyclobutene
  • Bicyclo[4.2.0]octa-1(8),2,4,6-tetraene-7-carbonitrile

Reactions

Work with Cyanobenzocyclobuten

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

α-Cyanostilbene2510-95-445 % similar Cs gas2698-41-142 % similar Benzylidenemalononitrile2700-22-340 % similar 2-(Dicyanomethylene)-1,3-indandione16954-74-836 % similar 1,2-Naphthoquinone524-42-534 % similar (SP-4-2)-[2,3-Bis[[[2-(hydroxy-κO)phenyl]methylene]amino-κN]-2-butenedinitrilato(2-)]nickel64696-98-633 % similar 3-(Dicyanomethylidene)indan-1-one1080-74-632 % similar α-Cyanocinnamic acid1011-92-332 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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