chempirical

3-(Cyclopentyloxy)-4-methoxyphenyl isocyanate

C13H15NO3CAS 185300-51-0233.27 g/mol

Open in Covalent MOL file
ONOO
EtherIsocyanate

Properties

Molecular formula
C13H15NO3
Molar mass
233.27 g/mol
Exact mass
233.1052 Da
logP
2.98Crippen estimate
Polar surface area
47.9 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
185300-51-0
SMILES
COC1=C(C=C(C=C1)N=C=O)OC2CCCC2
InChIKey
VDXGNTYFJGXXAA-UHFFFAOYSA-N
InChI
InChI=1S/C13H15NO3/c1-16-12-7-6-10(14-9-15)8-13(12)17-11-4-2-3-5-11/h6-8,11H,2-5H2,1H3

Weigh it out

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Names and synonyms

1 names
  • 2-(Cyclopentyloxy)-4-isocyanato-1-methoxybenzene

Work with 3-(Cyclopentyloxy)-4-methoxyphenyl isocyanate

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

2,3-Dihydro-1,4-benzodioxin-6-yl isocyanate100275-94-349 % similar 3-Methoxyphenyl isocyanate18908-07-145 % similar 4-Isothiocyanato-1,2-dimethoxybenzene33904-04-045 % similar 4-Methoxyphenyl isocyanate5416-93-345 % similar 4-Chloro-2-isocyanato-1-methoxybenzene55440-54-545 % similar 2,4-Dimethoxyphenyl isocyanate84370-87-640 % similar 2-Methoxyphenyl isocyanate700-87-840 % similar 3,4-Difluorophenyl isocyanate42601-04-739 % similar

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

Same formula

(4S)-(+)-4-Benzyl-3-propionyl-2-oxazolidinone101711-78-8 (R)-(-)-4-Benzyl-3-propionyl-2-oxazolidinone131685-53-5 Mecarbinate15574-49-9 Benzyl 4-oxo-1-piperidinecarboxylate19099-93-5 3-Formyl-pyrrolidine-1-carboxylicacidbenzylester276872-86-7 N-Boc-5-hydroxyindole434958-85-7 Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate51535-00-3 1-Benzoyl-4-piperidinecarboxylic acid5274-99-7

Elsewhere

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