chempirical

3-Iodophenylacetonitrile

C8H6INCAS 130723-54-5243.05 g/mol

Open in Covalent MOL file
IN
Aryl halideNitrile

Properties

Molecular formula
C8H6IN
Molar mass
243.05 g/mol
Exact mass
242.9545 Da
logP
2.36Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
130723-54-5
SMILES
C1=CC(=CC(=C1)I)CC#N
InChIKey
LVOKGAHCTHNWIL-UHFFFAOYSA-N
InChI
InChI=1S/C8H6IN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2

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Names and synonyms

1 names
  • 2-(3-Iodophenyl)acetonitrile

Work with 3-Iodophenylacetonitrile

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

1,3-Benzenediacetonitrile626-22-269 % similar 3-Chlorobenzeneacetonitrile1529-41-558 % similar 3-Fluorobenzeneacetonitrile501-00-858 % similar (3-Methylphenyl)acetonitrile2947-60-656 % similar (3-Bromophenyl)acetonitrile31938-07-556 % similar (3-Phenoxyphenyl)acetonitrile51632-29-253 % similar (3-Iodophenyl)methanol57455-06-852 % similar 3-Iodobenzylamine696-40-252 % similar

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

Same formula

6-Iodo-1H-indole115666-47-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook