2,6-dichloro-4-isocyanatopyridine

C6H2Cl2N2O — CID 2781658

IUPAC2,6-dichloro-4-isocyanatopyridine
SMILESO=C=Nc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C6H2Cl2N2O/c7-5-1-4(9-3-11)2-6(8)10-5/h1-2H
InChIKeyOCDFIQXUCLQQHY-UHFFFAOYSA-N
MW189.00 g/mol
LogP2.36
Rot. Bonds1

About 2,6-dichloro-4-isocyanatopyridine

2,6-dichloro-4-isocyanatopyridine (PubChem CID 2781658) has the molecular formula C6H2Cl2N2O and a molecular weight of 189.00 g/mol. Its IUPAC name is 2,6-dichloro-4-isocyanatopyridine.

Molecular Properties

Compound Name2,6-dichloro-4-isocyanatopyridine
PubChem CID2781658
Molecular FormulaC6H2Cl2N2O
Molecular Weight189.00 g/mol
Exact Mass187.95
IUPAC Name2,6-dichloro-4-isocyanatopyridine
SMILESO=C=Nc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C6H2Cl2N2O/c7-5-1-4(9-3-11)2-6(8)10-5/h1-2H
InChIKeyOCDFIQXUCLQQHY-UHFFFAOYSA-N
XLogP2.36
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.00
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2,6-dichloro-4-isocyanatopyridine?
The IUPAC name of 2,6-dichloro-4-isocyanatopyridine (CID 2781658) is 2,6-dichloro-4-isocyanatopyridine.
What is the SMILES notation for 2,6-dichloro-4-isocyanatopyridine?
The canonical SMILES for 2,6-dichloro-4-isocyanatopyridine is O=C=Nc1cc(Cl)nc(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-isocyanatopyridine?
The InChIKey is OCDFIQXUCLQQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2N2O/c7-5-1-4(9-3-11)2-6(8)10-5/h1-2H.
What are the key properties of 2,6-dichloro-4-isocyanatopyridine?
2,6-dichloro-4-isocyanatopyridine has a molecular weight of 189.00 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-isocyanatopyridine is sourced from PubChem (CID 2781658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).