[2-(trichloromethyl)phenyl] cyanate

C8H4Cl3NO — CID 70465600

IUPAC[2-(trichloromethyl)phenyl] cyanate
SMILESN#COc1ccccc1C(Cl)(Cl)Cl
InChIInChI=1S/C8H4Cl3NO/c9-8(10,11)6-3-1-2-4-7(6)13-5-12/h1-4H
InChIKeyLNGXZNFQLXWZNS-UHFFFAOYSA-N
MW236.49 g/mol
LogP3.37
Rot. Bonds1

About [2-(trichloromethyl)phenyl] cyanate

[2-(trichloromethyl)phenyl] cyanate (PubChem CID 70465600) has the molecular formula C8H4Cl3NO and a molecular weight of 236.49 g/mol. Its IUPAC name is [2-(trichloromethyl)phenyl] cyanate.

Molecular Properties

Compound Name[2-(trichloromethyl)phenyl] cyanate
PubChem CID70465600
Molecular FormulaC8H4Cl3NO
Molecular Weight236.49 g/mol
Exact Mass234.94
IUPAC Name[2-(trichloromethyl)phenyl] cyanate
SMILESN#COc1ccccc1C(Cl)(Cl)Cl
InChIInChI=1S/C8H4Cl3NO/c9-8(10,11)6-3-1-2-4-7(6)13-5-12/h1-4H
InChIKeyLNGXZNFQLXWZNS-UHFFFAOYSA-N
XLogP3.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(trichloromethyl)phenyl] cyanate?
The IUPAC name of [2-(trichloromethyl)phenyl] cyanate (CID 70465600) is [2-(trichloromethyl)phenyl] cyanate.
What is the SMILES notation for [2-(trichloromethyl)phenyl] cyanate?
The canonical SMILES for [2-(trichloromethyl)phenyl] cyanate is N#COc1ccccc1C(Cl)(Cl)Cl.
What is the InChIKey of [2-(trichloromethyl)phenyl] cyanate?
The InChIKey is LNGXZNFQLXWZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3NO/c9-8(10,11)6-3-1-2-4-7(6)13-5-12/h1-4H.
What are the key properties of [2-(trichloromethyl)phenyl] cyanate?
[2-(trichloromethyl)phenyl] cyanate has a molecular weight of 236.49 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trichloromethyl)phenyl] cyanate is sourced from PubChem (CID 70465600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).