(2,6-dibromophenyl) cyanate

C7H3Br2NO — CID 66733581

IUPAC(2,6-dibromophenyl) cyanate
SMILESN#COc1c(Br)cccc1Br
InChIInChI=1S/C7H3Br2NO/c8-5-2-1-3-6(9)7(5)11-4-10/h1-3H
InChIKeyPBEFWYWDTDAJDR-UHFFFAOYSA-N
MW276.92 g/mol
LogP3.07
Rot. Bonds1

About (2,6-dibromophenyl) cyanate

(2,6-dibromophenyl) cyanate (PubChem CID 66733581) has the molecular formula C7H3Br2NO and a molecular weight of 276.92 g/mol. Its IUPAC name is (2,6-dibromophenyl) cyanate.

Molecular Properties

Compound Name(2,6-dibromophenyl) cyanate
PubChem CID66733581
Molecular FormulaC7H3Br2NO
Molecular Weight276.92 g/mol
Exact Mass274.86
IUPAC Name(2,6-dibromophenyl) cyanate
SMILESN#COc1c(Br)cccc1Br
InChIInChI=1S/C7H3Br2NO/c8-5-2-1-3-6(9)7(5)11-4-10/h1-3H
InChIKeyPBEFWYWDTDAJDR-UHFFFAOYSA-N
XLogP3.07
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.92
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dibromophenyl) cyanate?
The IUPAC name of (2,6-dibromophenyl) cyanate (CID 66733581) is (2,6-dibromophenyl) cyanate.
What is the SMILES notation for (2,6-dibromophenyl) cyanate?
The canonical SMILES for (2,6-dibromophenyl) cyanate is N#COc1c(Br)cccc1Br.
What is the InChIKey of (2,6-dibromophenyl) cyanate?
The InChIKey is PBEFWYWDTDAJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br2NO/c8-5-2-1-3-6(9)7(5)11-4-10/h1-3H.
What are the key properties of (2,6-dibromophenyl) cyanate?
(2,6-dibromophenyl) cyanate has a molecular weight of 276.92 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dibromophenyl) cyanate is sourced from PubChem (CID 66733581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).