1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile

C13H11N2O2+ — CID 69096634

IUPAC1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile
SMILESCOc1ccc(O[n+]2ccc(C#N)cc2)cc1
InChIInChI=1S/C13H11N2O2/c1-16-12-2-4-13(5-3-12)17-15-8-6-11(10-14)7-9-15/h2-9H,1H3/q+1
InChIKeyKQZDLZDKSWLTMT-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.70
Rot. Bonds3

About 1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile

1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile (PubChem CID 69096634) has the molecular formula C13H11N2O2+ and a molecular weight of 227.24 g/mol. Its IUPAC name is 1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile
PubChem CID69096634
Molecular FormulaC13H11N2O2+
Molecular Weight227.24 g/mol
Exact Mass227.08
IUPAC Name1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile
SMILESCOc1ccc(O[n+]2ccc(C#N)cc2)cc1
InChIInChI=1S/C13H11N2O2/c1-16-12-2-4-13(5-3-12)17-15-8-6-11(10-14)7-9-15/h2-9H,1H3/q+1
InChIKeyKQZDLZDKSWLTMT-UHFFFAOYSA-N
XLogP1.70
TPSA46.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy(13C)benzonitrile
CID 175991125
4-pyrazin-1-ium-1-yloxybenzonitrile
CID 139736989
4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile
CID 10017840
4-cyano-N-(4-methoxyphenyl)-N-methylpyridin-1-ium-1-carboxamide chloride
CID 10935580
4-[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 10895981
4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
CID 11039418
N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide
CID 139057561
4-[1-(4-methoxyphenyl)ethoxy]benzonitrile
CID 117052702
4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile
CID 4226629
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile
CID 5114383
4-(3-methoxyphenoxy)benzonitrile
CID 15643687

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile?
The IUPAC name of 1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile (CID 69096634) is 1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile.
What is the SMILES notation for 1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile?
The canonical SMILES for 1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile is COc1ccc(O[n+]2ccc(C#N)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile?
The InChIKey is KQZDLZDKSWLTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N2O2/c1-16-12-2-4-13(5-3-12)17-15-8-6-11(10-14)7-9-15/h2-9H,1H3/q+1.
What are the key properties of 1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile?
1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile has a molecular weight of 227.24 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile is sourced from PubChem (CID 69096634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).