chempirical

1-Iodo-2-isocyanatobenzene

C7H4INOCAS 128255-31-2245.02 g/mol

Open in Covalent MOL file
NOI
Aryl halideIsocyanate

Properties

Molecular formula
C7H4INO
Molar mass
245.02 g/mol
Exact mass
244.9338 Da
logP
2.26Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
128255-31-2
SMILES
C1=CC=C(C(=C1)N=C=O)I
InChIKey
VVNMGFXOVZRKQF-UHFFFAOYSA-N
InChI
InChI=1S/C7H4INO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • 2-Iodophenyl isocyanate

Work with 1-Iodo-2-isocyanatobenzene

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-Methylphenyl isocyanate614-68-659 % similar 1,5-Naphthalene diisocyanate3173-72-654 % similar 2-Fluorophenyl isocyanate16744-98-253 % similar 2-Chlorophenyl isocyanate3320-83-053 % similar 2-Biphenyl isocyanate17337-13-252 % similar 1-Naphthyl isocyanate86-84-052 % similar Toluene 2,6-diisocyanate91-08-750 % similar 2,3-Dimethylphenyl isocyanate1591-99-748 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook