5,6-Dihydrocyclobuta[f][1,3]benzodioxole-5-carbonitrile

HCID 390052

Notes Reactions

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Basic information

CAS: 943-13-5
Standard SMILES: N#CC1Cc2cc3c(cc21)OCO3
InChIKey: JJWVROPXUHNEPC-UHFFFAOYSA-N
Molecular formula: C10H7NO2
Average molar mass: 173.17 g/mol
Monoisotopic mass: 173.04767847

Names & identifiers

Preferred name: 5,6-Dihydrocyclobuta[f][1,3]benzodioxole-5-carbonitrile
IUPAC: 9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene-4-carbonitrile

Names & synonyms

NSC6869665,6-Dihydrocyclobuta[f][1,3]benzodioxole-5-carbonitrile943-13-5SCHEMBL6981317CHEMBL1973934DTXSID10327790JJWVROPXUHNEPC-UHFFFAOYSA-NAKOS004907891NSC-686966NCI60_0313435,6-Dihydro-2H-cyclobuta[f][1,3]benzodioxole-5-carbonitrile

Database identifiers

CAS: 943-13-5
PubChem CID: 390052
DTXSID: DTXSID10327790
ChEMBL: CHEMBL1973934

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 42.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 269

Related reactions

2 records

New reaction record

HRID 298782As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 2229434As productuspto-grants-2002_07

Compound notes

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