[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate

C15H13N2O+ — CID 142891554

IUPAC[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate
SMILESC[n+]1ccc(/C=C/c2ccc(OC#N)cc2)cc1
InChIInChI=1S/C15H13N2O/c1-17-10-8-14(9-11-17)3-2-13-4-6-15(7-5-13)18-12-16/h2-11H,1H3/q+1/b3-2+
InChIKeyIAEMUZKAFLFWJZ-NSCUHMNNSA-N
MW237.28 g/mol
LogP2.54
Rot. Bonds3

About [4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate

[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate (PubChem CID 142891554) has the molecular formula C15H13N2O+ and a molecular weight of 237.28 g/mol. Its IUPAC name is [4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate
PubChem CID142891554
Molecular FormulaC15H13N2O+
Molecular Weight237.28 g/mol
Exact Mass237.10
IUPAC Name[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate
SMILESC[n+]1ccc(/C=C/c2ccc(OC#N)cc2)cc1
InChIInChI=1S/C15H13N2O/c1-17-10-8-14(9-11-17)3-2-13-4-6-15(7-5-13)18-12-16/h2-11H,1H3/q+1/b3-2+
InChIKeyIAEMUZKAFLFWJZ-NSCUHMNNSA-N
XLogP2.54
TPSA36.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate
CID 142891553
4-[2-(4-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
CID 126960038
[3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate
CID 155004801
(E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 129087313
[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino] cyanate
CID 91872166
[4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate
CID 138653057
2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile
CID 89347498
[4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate
CID 142891552
methyl 4-cyanatobenzoate
CID 54315897
ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925
1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
CID 129309736

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate?
The IUPAC name of [4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate (CID 142891554) is [4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate.
What is the SMILES notation for [4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate?
The canonical SMILES for [4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate is C[n+]1ccc(/C=C/c2ccc(OC#N)cc2)cc1.
What is the InChIKey of [4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate?
The InChIKey is IAEMUZKAFLFWJZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H13N2O/c1-17-10-8-14(9-11-17)3-2-13-4-6-15(7-5-13)18-12-16/h2-11H,1H3/q+1/b3-2+.
What are the key properties of [4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate?
[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate has a molecular weight of 237.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate is sourced from PubChem (CID 142891554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).