3-[2-(4-chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium

C17H14ClNO2 — CID 154578239

IUPAC3-[2-(4-chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1cccc(CCOc2ccc(Cl)c3ccccc23)c1
InChIInChI=1S/C17H14ClNO2/c18-16-7-8-17(15-6-2-1-5-14(15)16)21-11-9-13-4-3-10-19(20)12-13/h1-8,10,12H,9,11H2
InChIKeyFXOVKEUUTXBOJZ-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.75
Rot. Bonds4

About 3-[2-(4-chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium

3-[2-(4-chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium (PubChem CID 154578239) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-[2-(4-chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-[2-(4-chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium
PubChem CID154578239
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name3-[2-(4-chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1cccc(CCOc2ccc(Cl)c3ccccc23)c1
InChIInChI=1S/C17H14ClNO2/c18-16-7-8-17(15-6-2-1-5-14(15)16)21-11-9-13-4-3-10-19(20)12-13/h1-8,10,12H,9,11H2
InChIKeyFXOVKEUUTXBOJZ-UHFFFAOYSA-N
XLogP3.75
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium?
The IUPAC name of 3-[2-(4-chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium (CID 154578239) is 3-[2-(4-chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-[2-(4-chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 3-[2-(4-chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium is [O-][n+]1cccc(CCOc2ccc(Cl)c3ccccc23)c1.
What is the InChIKey of 3-[2-(4-chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium?
The InChIKey is FXOVKEUUTXBOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c18-16-7-8-17(15-6-2-1-5-14(15)16)21-11-9-13-4-3-10-19(20)12-13/h1-8,10,12H,9,11H2.
What are the key properties of 3-[2-(4-chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium?
3-[2-(4-chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium has a molecular weight of 299.76 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 154578239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).