2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide

C13H12BrClNO+ — CID 126959206

IUPAC2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide
SMILESBr.O=C(C[n+]1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C13H11ClNO.BrH/c14-12-7-4-8-15(9-12)10-13(16)11-5-2-1-3-6-11;/h1-9H,10H2;1H/q+1;
InChIKeyFJAVSPIAIGJUNP-UHFFFAOYSA-N
MW313.60 g/mol
LogP3.09
Rot. Bonds3

About 2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide

2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide (PubChem CID 126959206) has the molecular formula C13H12BrClNO+ and a molecular weight of 313.60 g/mol. Its IUPAC name is 2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide.

Molecular Properties

Compound Name2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide
PubChem CID126959206
Molecular FormulaC13H12BrClNO+
Molecular Weight313.60 g/mol
Exact Mass311.98
IUPAC Name2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide
SMILESBr.O=C(C[n+]1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C13H11ClNO.BrH/c14-12-7-4-8-15(9-12)10-13(16)11-5-2-1-3-6-11;/h1-9H,10H2;1H/q+1;
InChIKeyFJAVSPIAIGJUNP-UHFFFAOYSA-N
XLogP3.09
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.60
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate
CID 19773632
N-(1-phenacylpyridin-1-ium-3-yl)benzamide
CID 3104420
2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone
CID 22462652
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide
CID 2848086
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide
CID 126958713
1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide
CID 57423172
2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 15147308
(Z)-indol-2-ylidene-(1-phenacylpyridin-1-ium-3-yl)methanolate;hydrobromide
CID 171374921

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide?
The IUPAC name of 2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide (CID 126959206) is 2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide.
What is the SMILES notation for 2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide?
The canonical SMILES for 2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide is Br.O=C(C[n+]1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide?
The InChIKey is FJAVSPIAIGJUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClNO.BrH/c14-12-7-4-8-15(9-12)10-13(16)11-5-2-1-3-6-11;/h1-9H,10H2;1H/q+1;.
What are the key properties of 2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide?
2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide has a molecular weight of 313.60 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide is sourced from PubChem (CID 126959206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).