1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium

C14H13NO2 — CID 70540454

IUPAC1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium
SMILESC=CCc1c(Oc2ccccc2)ccc[n+]1[O-]
InChIInChI=1S/C14H13NO2/c1-2-7-13-14(10-6-11-15(13)16)17-12-8-4-3-5-9-12/h2-6,8-11H,1,7H2
InChIKeyYFOSPHVWNGECSV-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.84
Rot. Bonds4

About 1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium

1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium (PubChem CID 70540454) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium.

Molecular Properties

Compound Name1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium
PubChem CID70540454
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium
SMILESC=CCc1c(Oc2ccccc2)ccc[n+]1[O-]
InChIInChI=1S/C14H13NO2/c1-2-7-13-14(10-6-11-15(13)16)17-12-8-4-3-5-9-12/h2-6,8-11H,1,7H2
InChIKeyYFOSPHVWNGECSV-UHFFFAOYSA-N
XLogP2.84
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-oxido-3-phenoxypyridin-1-ium
CID 14044046
molecular nitrogen;1-phenoxy-2-prop-2-enylbenzene
CID 70452460
1-fluoro-2-phenoxy-4-prop-2-enylbenzene
CID 11075159
1-isocyanato-3-phenoxy-2-prop-2-enylbenzene
CID 88668442
1-(2-phenoxyphenyl)buta-1,3-dien-1-ol
CID 173462578
1-oxido-4-phenoxyquinolin-1-ium
CID 542820
phenyl-[4-(2-prop-2-enylphenoxy)phenyl]methanone
CID 68914261
2-[chloro-(2-phenoxyphenyl)methyl]sulfonyl-1-oxidopyridin-1-ium
CID 13075646
4-(2-phenoxyphenyl)-2-prop-2-enyl-1H-benzimidazole
CID 68747240
1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide
CID 75364438
3-phenoxy-2-(prop-2-enylamino)phenol
CID 66726064
N-[2-(2-phenoxyphenoxy)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 70501198

Frequently Asked Questions

What is the IUPAC name of 1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium?
The IUPAC name of 1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium (CID 70540454) is 1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium.
What is the SMILES notation for 1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium?
The canonical SMILES for 1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium is C=CCc1c(Oc2ccccc2)ccc[n+]1[O-].
What is the InChIKey of 1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium?
The InChIKey is YFOSPHVWNGECSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-2-7-13-14(10-6-11-15(13)16)17-12-8-4-3-5-9-12/h2-6,8-11H,1,7H2.
What are the key properties of 1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium?
1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium has a molecular weight of 227.26 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-3-phenoxy-2-prop-2-enylpyridin-1-ium is sourced from PubChem (CID 70540454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).