[2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate

C16H13N3O — CID 168842332

IUPAC[2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate
SMILESCC(C)c1cccc(-c2ccnc(C#N)c2)c1OC#N
InChIInChI=1S/C16H13N3O/c1-11(2)14-4-3-5-15(16(14)20-10-18)12-6-7-19-13(8-12)9-17/h3-8,11H,1-2H3
InChIKeyHTOOPZKXHSGIEO-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.60
Rot. Bonds3

About [2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate

[2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate (PubChem CID 168842332) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is [2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate.

Molecular Properties

Compound Name[2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate
PubChem CID168842332
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name[2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate
SMILESCC(C)c1cccc(-c2ccnc(C#N)c2)c1OC#N
InChIInChI=1S/C16H13N3O/c1-11(2)14-4-3-5-15(16(14)20-10-18)12-6-7-19-13(8-12)9-17/h3-8,11H,1-2H3
InChIKeyHTOOPZKXHSGIEO-UHFFFAOYSA-N
XLogP3.60
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate?
The IUPAC name of [2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate (CID 168842332) is [2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate.
What is the SMILES notation for [2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate?
The canonical SMILES for [2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate is CC(C)c1cccc(-c2ccnc(C#N)c2)c1OC#N.
What is the InChIKey of [2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate?
The InChIKey is HTOOPZKXHSGIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-11(2)14-4-3-5-15(16(14)20-10-18)12-6-7-19-13(8-12)9-17/h3-8,11H,1-2H3.
What are the key properties of [2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate?
[2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate has a molecular weight of 263.30 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate is sourced from PubChem (CID 168842332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).