2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium

C8H8BrNO2 — CID 130693924

IUPAC2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium
SMILESC=C(Br)COc1cccc[n+]1[O-]
InChIInChI=1S/C8H8BrNO2/c1-7(9)6-12-8-4-2-3-5-10(8)11/h2-5H,1,6H2
InChIKeyKUSQFVFPCZGSFS-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.61
Rot. Bonds3

About 2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium

2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium (PubChem CID 130693924) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium
PubChem CID130693924
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium
SMILESC=C(Br)COc1cccc[n+]1[O-]
InChIInChI=1S/C8H8BrNO2/c1-7(9)6-12-8-4-2-3-5-10(8)11/h2-5H,1,6H2
InChIKeyKUSQFVFPCZGSFS-UHFFFAOYSA-N
XLogP1.61
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.61
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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Related Compounds

2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile
CID 131101993
N-benzyl-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
CID 9354794
2-octoxy-1-oxidopyridin-1-ium
CID 139607434
N-(3-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
CID 9354796
N-[2-(4-chlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
CID 9354911
iron;2-methoxy-1-oxidopyridin-1-ium
CID 175100499
mercury(2+);2-methoxy-1-oxidopyridin-1-ium;dichloride
CID 172885243
N-(2,3-dihydro-1H-inden-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
CID 9354899
N-[3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
CID 9354824
butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate
CID 9354869
4-(2-bromoprop-2-enoxy)-3-phenylbenzenesulfonamide
CID 82914133
1-(2-bromoprop-2-enoxy)-2-fluoro-3-methylbenzene
CID 103988445

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium?
The IUPAC name of 2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium (CID 130693924) is 2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium?
The canonical SMILES for 2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium is C=C(Br)COc1cccc[n+]1[O-].
What is the InChIKey of 2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium?
The InChIKey is KUSQFVFPCZGSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-7(9)6-12-8-4-2-3-5-10(8)11/h2-5H,1,6H2.
What are the key properties of 2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium?
2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium has a molecular weight of 230.06 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium is sourced from PubChem (CID 130693924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).