5,6-dichloro-2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole

C9H2Cl2F3NO3 — CID 14296770

IUPAC5,6-dichloro-2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole
SMILESO=C=NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C9H2Cl2F3NO3/c10-4-1-6-7(2-5(4)11)18-9(17-6,15-3-16)8(12,13)14/h1-2H
InChIKeyJSOFPERMVZDIAT-UHFFFAOYSA-N
MW300.02 g/mol
LogP3.32
Rot. Bonds1

About 5,6-dichloro-2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole

5,6-dichloro-2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole (PubChem CID 14296770) has the molecular formula C9H2Cl2F3NO3 and a molecular weight of 300.02 g/mol. Its IUPAC name is 5,6-dichloro-2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5,6-dichloro-2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole
PubChem CID14296770
Molecular FormulaC9H2Cl2F3NO3
Molecular Weight300.02 g/mol
Exact Mass298.94
IUPAC Name5,6-dichloro-2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole
SMILESO=C=NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C9H2Cl2F3NO3/c10-4-1-6-7(2-5(4)11)18-9(17-6,15-3-16)8(12,13)14/h1-2H
InChIKeyJSOFPERMVZDIAT-UHFFFAOYSA-N
XLogP3.32
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.02
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole?
The IUPAC name of 5,6-dichloro-2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole (CID 14296770) is 5,6-dichloro-2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole.
What is the SMILES notation for 5,6-dichloro-2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole?
The canonical SMILES for 5,6-dichloro-2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole is O=C=NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1.
What is the InChIKey of 5,6-dichloro-2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole?
The InChIKey is JSOFPERMVZDIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Cl2F3NO3/c10-4-1-6-7(2-5(4)11)18-9(17-6,15-3-16)8(12,13)14/h1-2H.
What are the key properties of 5,6-dichloro-2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole?
5,6-dichloro-2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole has a molecular weight of 300.02 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-isocyanato-2-(trifluoromethyl)-1,3-benzodioxole is sourced from PubChem (CID 14296770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).