6-phenoxypyridine-2-carbonyl isocyanate

C13H8N2O3 — CID 142048645

IUPAC6-phenoxypyridine-2-carbonyl isocyanate
SMILESO=C=NC(=O)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C13H8N2O3/c16-9-14-13(17)11-7-4-8-12(15-11)18-10-5-2-1-3-6-10/h1-8H
InChIKeyZYSZEIZBQSGIFB-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.35
Rot. Bonds3

About 6-phenoxypyridine-2-carbonyl isocyanate

6-phenoxypyridine-2-carbonyl isocyanate (PubChem CID 142048645) has the molecular formula C13H8N2O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 6-phenoxypyridine-2-carbonyl isocyanate.

Molecular Properties

Compound Name6-phenoxypyridine-2-carbonyl isocyanate
PubChem CID142048645
Molecular FormulaC13H8N2O3
Molecular Weight240.22 g/mol
Exact Mass240.05
IUPAC Name6-phenoxypyridine-2-carbonyl isocyanate
SMILESO=C=NC(=O)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C13H8N2O3/c16-9-14-13(17)11-7-4-8-12(15-11)18-10-5-2-1-3-6-10/h1-8H
InChIKeyZYSZEIZBQSGIFB-UHFFFAOYSA-N
XLogP2.35
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.35
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 6-phenoxypyridine-2-carbonyl isocyanate?
The IUPAC name of 6-phenoxypyridine-2-carbonyl isocyanate (CID 142048645) is 6-phenoxypyridine-2-carbonyl isocyanate.
What is the SMILES notation for 6-phenoxypyridine-2-carbonyl isocyanate?
The canonical SMILES for 6-phenoxypyridine-2-carbonyl isocyanate is O=C=NC(=O)c1cccc(Oc2ccccc2)n1.
What is the InChIKey of 6-phenoxypyridine-2-carbonyl isocyanate?
The InChIKey is ZYSZEIZBQSGIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3/c16-9-14-13(17)11-7-4-8-12(15-11)18-10-5-2-1-3-6-10/h1-8H.
What are the key properties of 6-phenoxypyridine-2-carbonyl isocyanate?
6-phenoxypyridine-2-carbonyl isocyanate has a molecular weight of 240.22 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenoxypyridine-2-carbonyl isocyanate is sourced from PubChem (CID 142048645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).