chempirical

1,3-Benzodioxole-5-acetonitrile

C9H7NO2CAS 4439-02-5161.16 g/mol

Open in Covalent MOL file
NOO
AcetalEtherNitrile

Properties

Molecular formula
C9H7NO2
Molar mass
161.16 g/mol
Exact mass
161.0477 Da
Melting point
49 °C
Boiling point
160 °C (at 10 Torr)
logP
1.48Crippen estimate
Polar surface area
42.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
4439-02-5
SMILES
N#CCc1ccc2c(c1)OCO2
InChIKey
ZQPBOYASBNAXOZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2

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Names and synonyms

15 names · show all
  • Acetonitrile, [3,4-(methylenedioxy)phenyl]-
  • Homopiperonylonitrile
  • 5-Cyanomethyl-1,3-benzodioxole
  • 3,4-Methylenedioxybenzyl cyanide
  • [3,4-(Methylenedioxy)phenyl]acetonitrile
  • Piperonylacetonitrile
  • (Benzo[1,3]dioxol-5-yl)acetonitrile
  • Benzodioxole-5-acetonitrile
  • (Benzodioxol-5-yl)acetonitrile
  • Piperonyl cyanide
  • 2-(Benzo[d][1,3]dioxol-5-yl)acetonitrile
  • 2-(3,4-Methylenedioxyphenyl)acetonitrile
  • 2-(1,3-Benzodioxol-5-yl)acetonitrile
  • 2-(2H-1,3-Benzodioxol-5-yl)acetonitrile
  • 2-(1,3-Dioxaindan-5-yl)acetonitrile

Work with 1,3-Benzodioxole-5-acetonitrile

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

2,2-Difluoro-1,3-benzodioxole-5-acetonitrile68119-31-356 % similar 1,3-Benzodioxole-5-methanamine2620-50-053 % similar 1,4-Benzenediacetonitrile622-75-352 % similar 1,3-Benzodioxole-5-carbonitrile4421-09-452 % similar 1,3-Benzodioxole-5-ethanamine1484-85-150 % similar (4-Hydroxy-3-methoxyphenyl)acetonitrile4468-59-150 % similar 1,3-Benzenediacetonitrile626-22-250 % similar 2-Naphthaleneacetonitrile7498-57-948 % similar

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

Same formula

3-Phenyl-5(4H)-isoxazolone1076-59-1 8-Hydroxyquinoline N-oxide1127-45-3 7-Methylisatin1127-59-9 Methyl 4-cyanobenzoate1129-35-7 Methyl m-cyanobenzoate13531-48-1 Indole-2-carboxylic acid1477-50-5 8-Hydroxy-1H-quinolin-2-one15450-76-7 3-Aminocoumarin1635-31-0

Elsewhere

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