3-Benzo[1,3]dioxol-5-yl-acrylonitrile

HCID 599092

Notes Reactions

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Basic information

CAS: 61833-23-6
Standard SMILES: N#CC=Cc1ccc2c(c1)OCO2
InChIKey: GQUDHNZWHXCPSA-UHFFFAOYSA-N
Molecular formula: C10H7NO2
Average molar mass: 173.17 g/mol
Monoisotopic mass: 173.04767847

Names & identifiers

Preferred name: 3-Benzo[1,3]dioxol-5-yl-acrylonitrile
IUPAC: 3-(1,3-benzodioxol-5-yl)prop-2-enenitrile

Names & synonyms

3-Benzo[1,3]dioxol-5-yl-acrylonitrile61833-23-6SCHEMBL4820367DTXSID10344740GQUDHNZWHXCPSA-UHFFFAOYSA-NAKOS0172695633-(2H-1,3-BENZODIOXOL-5-YL)PROP-2-ENENITRILE

Database identifiers

CAS: 61833-23-6
PubChem CID: 599092
DTXSID: DTXSID10344740

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 42.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 253

Related reactions

2 records

New reaction record

HRID 214178As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 2378331As reactantuspto-grants-2008_12

Compound notes

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