3-iodo-1-oxido-4-prop-2-enoxypyridin-1-ium

C8H8INO2 — CID 54472311

IUPAC3-iodo-1-oxido-4-prop-2-enoxypyridin-1-ium
SMILESC=CCOc1cc[n+]([O-])cc1I
InChIInChI=1S/C8H8INO2/c1-2-5-12-8-3-4-10(11)6-7(8)9/h2-4,6H,1,5H2
InChIKeyXJEQUGKWIWCUAO-UHFFFAOYSA-N
MW277.06 g/mol
LogP1.49
Rot. Bonds3

About 3-iodo-1-oxido-4-prop-2-enoxypyridin-1-ium

3-iodo-1-oxido-4-prop-2-enoxypyridin-1-ium (PubChem CID 54472311) has the molecular formula C8H8INO2 and a molecular weight of 277.06 g/mol. Its IUPAC name is 3-iodo-1-oxido-4-prop-2-enoxypyridin-1-ium.

Molecular Properties

Compound Name3-iodo-1-oxido-4-prop-2-enoxypyridin-1-ium
PubChem CID54472311
Molecular FormulaC8H8INO2
Molecular Weight277.06 g/mol
Exact Mass276.96
IUPAC Name3-iodo-1-oxido-4-prop-2-enoxypyridin-1-ium
SMILESC=CCOc1cc[n+]([O-])cc1I
InChIInChI=1S/C8H8INO2/c1-2-5-12-8-3-4-10(11)6-7(8)9/h2-4,6H,1,5H2
InChIKeyXJEQUGKWIWCUAO-UHFFFAOYSA-N
XLogP1.49
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.06
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

1-oxido-3-prop-2-enoxypyridin-1-ium
CID 11701064
4-iodo-2-prop-2-enoxyphenol
CID 121430000
calcium bis(2-prop-2-enoxybenzenesulfonate)
CID 87177371
4-bromo-3-ethoxy-1-oxidopyridin-1-ium
CID 171976066
1,5-diethyl-2,4-bis(prop-2-enoxy)benzene
CID 158976326
CID 54342981
CID 54342981
2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 43773432
2-prop-2-enoxybenzenesulfonamide
CID 13321757
N'-(2-iodobenzoyl)-2-prop-2-enoxybenzohydrazide
CID 4929047
1-oxido-4-prop-2-enylsulfanylpyridin-1-ium
CID 70433744
1,2,4-trifluoro-5-prop-2-enoxybenzene
CID 130724512
2,3-bis(prop-2-enoxy)benzonitrile
CID 118571042

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-oxido-4-prop-2-enoxypyridin-1-ium?
The IUPAC name of 3-iodo-1-oxido-4-prop-2-enoxypyridin-1-ium (CID 54472311) is 3-iodo-1-oxido-4-prop-2-enoxypyridin-1-ium.
What is the SMILES notation for 3-iodo-1-oxido-4-prop-2-enoxypyridin-1-ium?
The canonical SMILES for 3-iodo-1-oxido-4-prop-2-enoxypyridin-1-ium is C=CCOc1cc[n+]([O-])cc1I.
What is the InChIKey of 3-iodo-1-oxido-4-prop-2-enoxypyridin-1-ium?
The InChIKey is XJEQUGKWIWCUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8INO2/c1-2-5-12-8-3-4-10(11)6-7(8)9/h2-4,6H,1,5H2.
What are the key properties of 3-iodo-1-oxido-4-prop-2-enoxypyridin-1-ium?
3-iodo-1-oxido-4-prop-2-enoxypyridin-1-ium has a molecular weight of 277.06 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-oxido-4-prop-2-enoxypyridin-1-ium is sourced from PubChem (CID 54472311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).