[4-(cyanomethyl)phenyl] cyanate

C9H6N2O — CID 67151191

IUPAC[4-(cyanomethyl)phenyl] cyanate
SMILESN#CCc1ccc(OC#N)cc1
InChIInChI=1S/C9H6N2O/c10-6-5-8-1-3-9(4-2-8)12-7-11/h1-4H,5H2
InChIKeyUHEOZZVFWFYOPS-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.61
Rot. Bonds2

About [4-(cyanomethyl)phenyl] cyanate

[4-(cyanomethyl)phenyl] cyanate (PubChem CID 67151191) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is [4-(cyanomethyl)phenyl] cyanate.

Molecular Properties

Compound Name[4-(cyanomethyl)phenyl] cyanate
PubChem CID67151191
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name[4-(cyanomethyl)phenyl] cyanate
SMILESN#CCc1ccc(OC#N)cc1
InChIInChI=1S/C9H6N2O/c10-6-5-8-1-3-9(4-2-8)12-7-11/h1-4H,5H2
InChIKeyUHEOZZVFWFYOPS-UHFFFAOYSA-N
XLogP1.61
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(cyanomethyl)phenyl] cyanate?
The IUPAC name of [4-(cyanomethyl)phenyl] cyanate (CID 67151191) is [4-(cyanomethyl)phenyl] cyanate.
What is the SMILES notation for [4-(cyanomethyl)phenyl] cyanate?
The canonical SMILES for [4-(cyanomethyl)phenyl] cyanate is N#CCc1ccc(OC#N)cc1.
What is the InChIKey of [4-(cyanomethyl)phenyl] cyanate?
The InChIKey is UHEOZZVFWFYOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c10-6-5-8-1-3-9(4-2-8)12-7-11/h1-4H,5H2.
What are the key properties of [4-(cyanomethyl)phenyl] cyanate?
[4-(cyanomethyl)phenyl] cyanate has a molecular weight of 158.16 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethyl)phenyl] cyanate is sourced from PubChem (CID 67151191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).