1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium

C16H17ClNO2+ — CID 8828164

IUPAC1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium
SMILESCc1ccc[n+](Cc2cc(Cl)cc3c2OCOC3)c1C
InChIInChI=1S/C16H17ClNO2/c1-11-4-3-5-18(12(11)2)8-13-6-15(17)7-14-9-19-10-20-16(13)14/h3-7H,8-10H2,1-2H3/q+1
InChIKeyUMAYQIBFQZXCKV-UHFFFAOYSA-N
MW290.77 g/mol
LogP3.16
Rot. Bonds2

About 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium

1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium (PubChem CID 8828164) has the molecular formula C16H17ClNO2+ and a molecular weight of 290.77 g/mol. Its IUPAC name is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium.

Molecular Properties

Compound Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium
PubChem CID8828164
Molecular FormulaC16H17ClNO2+
Molecular Weight290.77 g/mol
Exact Mass290.09
IUPAC Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium
SMILESCc1ccc[n+](Cc2cc(Cl)cc3c2OCOC3)c1C
InChIInChI=1S/C16H17ClNO2/c1-11-4-3-5-18(12(11)2)8-13-6-15(17)7-14-9-19-10-20-16(13)14/h3-7H,8-10H2,1-2H3/q+1
InChIKeyUMAYQIBFQZXCKV-UHFFFAOYSA-N
XLogP3.16
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium?
The IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium (CID 8828164) is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium.
What is the SMILES notation for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium?
The canonical SMILES for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium is Cc1ccc[n+](Cc2cc(Cl)cc3c2OCOC3)c1C.
What is the InChIKey of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium?
The InChIKey is UMAYQIBFQZXCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClNO2/c1-11-4-3-5-18(12(11)2)8-13-6-15(17)7-14-9-19-10-20-16(13)14/h3-7H,8-10H2,1-2H3/q+1.
What are the key properties of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium?
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium has a molecular weight of 290.77 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dimethylpyridin-1-ium is sourced from PubChem (CID 8828164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).