2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone

C14H13BrNO+ — CID 139731698

IUPAC2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccccc1CBr)c1ccccc1
InChIInChI=1S/C14H13BrNO/c15-10-13-8-4-5-9-16(13)11-14(17)12-6-2-1-3-7-12/h1-9H,10-11H2/q+1
InChIKeyPOTSEDSFQDGFLF-UHFFFAOYSA-N
MW291.17 g/mol
LogP2.75
Rot. Bonds4

About 2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone

2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone (PubChem CID 139731698) has the molecular formula C14H13BrNO+ and a molecular weight of 291.17 g/mol. Its IUPAC name is 2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone
PubChem CID139731698
Molecular FormulaC14H13BrNO+
Molecular Weight291.17 g/mol
Exact Mass290.02
IUPAC Name2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccccc1CBr)c1ccccc1
InChIInChI=1S/C14H13BrNO/c15-10-13-8-4-5-9-16(13)11-14(17)12-6-2-1-3-7-12/h1-9H,10-11H2/q+1
InChIKeyPOTSEDSFQDGFLF-UHFFFAOYSA-N
XLogP2.75
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-(2-propylpyridin-1-ium-1-yl)ethanone
CID 3259639
2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide
CID 12747341
2-(2-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
1-phenacylpyridin-1-ium-2-carboxamide
CID 26612065
1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone
CID 13412718
2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
CID 5137291
2-[2-(4-hydroxyphenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731334
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135683473
1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone
CID 2298833

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone (CID 139731698) is 2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone is O=C(C[n+]1ccccc1CBr)c1ccccc1.
What is the InChIKey of 2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is POTSEDSFQDGFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrNO/c15-10-13-8-4-5-9-16(13)11-14(17)12-6-2-1-3-7-12/h1-9H,10-11H2/q+1.
What are the key properties of 2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone?
2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 291.17 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 139731698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).