(4-ethenyl-2,6-dimethylphenyl) cyanate

C11H11NO — CID 45091162

IUPAC(4-ethenyl-2,6-dimethylphenyl) cyanate
SMILESC=Cc1cc(C)c(OC#N)c(C)c1
InChIInChI=1S/C11H11NO/c1-4-10-5-8(2)11(13-7-12)9(3)6-10/h4-6H,1H2,2-3H3
InChIKeyJPPDGTCVUIJJFV-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.81
Rot. Bonds2

About (4-ethenyl-2,6-dimethylphenyl) cyanate

(4-ethenyl-2,6-dimethylphenyl) cyanate (PubChem CID 45091162) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is (4-ethenyl-2,6-dimethylphenyl) cyanate.

Molecular Properties

Compound Name(4-ethenyl-2,6-dimethylphenyl) cyanate
PubChem CID45091162
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name(4-ethenyl-2,6-dimethylphenyl) cyanate
SMILESC=Cc1cc(C)c(OC#N)c(C)c1
InChIInChI=1S/C11H11NO/c1-4-10-5-8(2)11(13-7-12)9(3)6-10/h4-6H,1H2,2-3H3
InChIKeyJPPDGTCVUIJJFV-UHFFFAOYSA-N
XLogP2.81
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.81
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 (4-ethenyl-2,6-dimethylphenyl) cyanate?
The IUPAC name of (4-ethenyl-2,6-dimethylphenyl) cyanate (CID 45091162) is (4-ethenyl-2,6-dimethylphenyl) cyanate.
What is the SMILES notation for (4-ethenyl-2,6-dimethylphenyl) cyanate?
The canonical SMILES for (4-ethenyl-2,6-dimethylphenyl) cyanate is C=Cc1cc(C)c(OC#N)c(C)c1.
What is the InChIKey of (4-ethenyl-2,6-dimethylphenyl) cyanate?
The InChIKey is JPPDGTCVUIJJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-4-10-5-8(2)11(13-7-12)9(3)6-10/h4-6H,1H2,2-3H3.
What are the key properties of (4-ethenyl-2,6-dimethylphenyl) cyanate?
(4-ethenyl-2,6-dimethylphenyl) cyanate has a molecular weight of 173.21 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-2,6-dimethylphenyl) cyanate is sourced from PubChem (CID 45091162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).