[3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate

C16H10N2O2 — CID 155004801

IUPAC[3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate
SMILESN#COc1ccc(/C=C/c2cccc(OC#N)c2)cc1
InChIInChI=1S/C16H10N2O2/c17-11-19-15-8-6-13(7-9-15)4-5-14-2-1-3-16(10-14)20-12-18/h1-10H/b5-4+
InChIKeyZIDJVNVCBHSXGB-SNAWJCMRSA-N
MW262.27 g/mol
LogP3.58
Rot. Bonds4

About [3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate

[3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate (PubChem CID 155004801) has the molecular formula C16H10N2O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is [3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate.

Molecular Properties

Compound Name[3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate
PubChem CID155004801
Molecular FormulaC16H10N2O2
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name[3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate
SMILESN#COc1ccc(/C=C/c2cccc(OC#N)c2)cc1
InChIInChI=1S/C16H10N2O2/c17-11-19-15-8-6-13(7-9-15)4-5-14-2-1-3-16(10-14)20-12-18/h1-10H/b5-4+
InChIKeyZIDJVNVCBHSXGB-SNAWJCMRSA-N
XLogP3.58
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate?
The IUPAC name of [3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate (CID 155004801) is [3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate.
What is the SMILES notation for [3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate?
The canonical SMILES for [3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate is N#COc1ccc(/C=C/c2cccc(OC#N)c2)cc1.
What is the InChIKey of [3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate?
The InChIKey is ZIDJVNVCBHSXGB-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H10N2O2/c17-11-19-15-8-6-13(7-9-15)4-5-14-2-1-3-16(10-14)20-12-18/h1-10H/b5-4+.
What are the key properties of [3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate?
[3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate has a molecular weight of 262.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate is sourced from PubChem (CID 155004801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).