[2-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenyl] cyanate

C16H15NO — CID 142089386

IUPAC[2-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenyl] cyanate
SMILESCC(Cc1ccccc1OC#N)=C1C=CC=CC1
InChIInChI=1S/C16H15NO/c1-13(14-7-3-2-4-8-14)11-15-9-5-6-10-16(15)18-12-17/h2-7,9-10H,8,11H2,1H3
InChIKeyIYHRYTAPNXBOOO-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.92
Rot. Bonds3

About [2-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenyl] cyanate

[2-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenyl] cyanate (PubChem CID 142089386) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is [2-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenyl] cyanate.

Molecular Properties

Compound Name[2-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenyl] cyanate
PubChem CID142089386
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name[2-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenyl] cyanate
SMILESCC(Cc1ccccc1OC#N)=C1C=CC=CC1
InChIInChI=1S/C16H15NO/c1-13(14-7-3-2-4-8-14)11-15-9-5-6-10-16(15)18-12-17/h2-7,9-10H,8,11H2,1H3
InChIKeyIYHRYTAPNXBOOO-UHFFFAOYSA-N
XLogP3.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.92
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-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenyl] cyanate?
The IUPAC name of [2-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenyl] cyanate (CID 142089386) is [2-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenyl] cyanate.
What is the SMILES notation for [2-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenyl] cyanate?
The canonical SMILES for [2-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenyl] cyanate is CC(Cc1ccccc1OC#N)=C1C=CC=CC1.
What is the InChIKey of [2-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenyl] cyanate?
The InChIKey is IYHRYTAPNXBOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-13(14-7-3-2-4-8-14)11-15-9-5-6-10-16(15)18-12-17/h2-7,9-10H,8,11H2,1H3.
What are the key properties of [2-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenyl] cyanate?
[2-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenyl] cyanate has a molecular weight of 237.30 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyclohexa-2,4-dien-1-ylidenepropyl)phenyl] cyanate is sourced from PubChem (CID 142089386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).