1-(furan-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide

C12H12BrNO2 — CID 87589648

IUPAC1-(furan-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide
SMILESCc1cccc[n+]1CC(=O)c1ccco1.[Br-]
InChIInChI=1S/C12H12NO2.BrH/c1-10-5-2-3-7-13(10)9-11(14)12-6-4-8-15-12;/h2-8H,9H2,1H3;1H/q+1;/p-1
InChIKeyGCCGLWGUGBLWJM-UHFFFAOYSA-M
MW282.14 g/mol
LogP-1.24
Rot. Bonds3

About 1-(furan-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide

1-(furan-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide (PubChem CID 87589648) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(furan-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide
PubChem CID87589648
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name1-(furan-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide
SMILESCc1cccc[n+]1CC(=O)c1ccco1.[Br-]
InChIInChI=1S/C12H12NO2.BrH/c1-10-5-2-3-7-13(10)9-11(14)12-6-4-8-15-12;/h2-8H,9H2,1H3;1H/q+1;/p-1
InChIKeyGCCGLWGUGBLWJM-UHFFFAOYSA-M
XLogP-1.24
TPSA34.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 5-1.24
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-(furan-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(furan-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide (CID 87589648) is 1-(furan-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(furan-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(furan-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide is Cc1cccc[n+]1CC(=O)c1ccco1.[Br-].
What is the InChIKey of 1-(furan-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide?
The InChIKey is GCCGLWGUGBLWJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12NO2.BrH/c1-10-5-2-3-7-13(10)9-11(14)12-6-4-8-15-12;/h2-8H,9H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(furan-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide?
1-(furan-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide has a molecular weight of 282.14 g/mol, XLogP of -1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 87589648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).