1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide

C16H16BrNO3 — CID 6101193

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide
SMILESCc1cccc[n+]1CC(=O)c1ccc2c(c1)OCCO2.[Br-]
InChIInChI=1S/C16H16NO3.BrH/c1-12-4-2-3-7-17(12)11-14(18)13-5-6-15-16(10-13)20-9-8-19-15;/h2-7,10H,8-9,11H2,1H3;1H/q+1;/p-1
InChIKeyLWWMDIPMWRWQEZ-UHFFFAOYSA-M
MW350.21 g/mol
LogP-1.06
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide (PubChem CID 6101193) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide
PubChem CID6101193
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide
SMILESCc1cccc[n+]1CC(=O)c1ccc2c(c1)OCCO2.[Br-]
InChIInChI=1S/C16H16NO3.BrH/c1-12-4-2-3-7-17(12)11-14(18)13-5-6-15-16(10-13)20-9-8-19-15;/h2-7,10H,8-9,11H2,1H3;1H/q+1;/p-1
InChIKeyLWWMDIPMWRWQEZ-UHFFFAOYSA-M
XLogP-1.06
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 5-1.06
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide (CID 6101193) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide is Cc1cccc[n+]1CC(=O)c1ccc2c(c1)OCCO2.[Br-].
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide?
The InChIKey is LWWMDIPMWRWQEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16NO3.BrH/c1-12-4-2-3-7-17(12)11-14(18)13-5-6-15-16(10-13)20-9-8-19-15;/h2-7,10H,8-9,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide has a molecular weight of 350.21 g/mol, XLogP of -1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 6101193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).