[2-methyl-6-(3-methylphenyl)phenyl] cyanate

C15H13NO — CID 68791366

IUPAC[2-methyl-6-(3-methylphenyl)phenyl] cyanate
SMILESCc1cccc(-c2cccc(C)c2OC#N)c1
InChIInChI=1S/C15H13NO/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)15(14)17-10-16/h3-9H,1-2H3
InChIKeyCWIOELAQVQESGX-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.83
Rot. Bonds2

About [2-methyl-6-(3-methylphenyl)phenyl] cyanate

[2-methyl-6-(3-methylphenyl)phenyl] cyanate (PubChem CID 68791366) has the molecular formula C15H13NO and a molecular weight of 223.27 g/mol. Its IUPAC name is [2-methyl-6-(3-methylphenyl)phenyl] cyanate.

Molecular Properties

Compound Name[2-methyl-6-(3-methylphenyl)phenyl] cyanate
PubChem CID68791366
Molecular FormulaC15H13NO
Molecular Weight223.27 g/mol
Exact Mass223.10
IUPAC Name[2-methyl-6-(3-methylphenyl)phenyl] cyanate
SMILESCc1cccc(-c2cccc(C)c2OC#N)c1
InChIInChI=1S/C15H13NO/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)15(14)17-10-16/h3-9H,1-2H3
InChIKeyCWIOELAQVQESGX-UHFFFAOYSA-N
XLogP3.83
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.83
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-methyl-6-(3-methylphenyl)phenyl] cyanate?
The IUPAC name of [2-methyl-6-(3-methylphenyl)phenyl] cyanate (CID 68791366) is [2-methyl-6-(3-methylphenyl)phenyl] cyanate.
What is the SMILES notation for [2-methyl-6-(3-methylphenyl)phenyl] cyanate?
The canonical SMILES for [2-methyl-6-(3-methylphenyl)phenyl] cyanate is Cc1cccc(-c2cccc(C)c2OC#N)c1.
What is the InChIKey of [2-methyl-6-(3-methylphenyl)phenyl] cyanate?
The InChIKey is CWIOELAQVQESGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)15(14)17-10-16/h3-9H,1-2H3.
What are the key properties of [2-methyl-6-(3-methylphenyl)phenyl] cyanate?
[2-methyl-6-(3-methylphenyl)phenyl] cyanate has a molecular weight of 223.27 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(3-methylphenyl)phenyl] cyanate is sourced from PubChem (CID 68791366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).