1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide

C14H10BrClN2O — CID 2848086

IUPAC1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide
SMILESN#Cc1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1.[Br-]
InChIInChI=1S/C14H10ClN2O.BrH/c15-13-5-3-12(4-6-13)14(18)10-17-7-1-2-11(8-16)9-17;/h1-7,9H,10H2;1H/q+1;/p-1
InChIKeyGCFOOYDBQPFVMJ-UHFFFAOYSA-M
MW337.60 g/mol
LogP-0.61
Rot. Bonds3

About 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide

1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide (PubChem CID 2848086) has the molecular formula C14H10BrClN2O and a molecular weight of 337.60 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide
PubChem CID2848086
Molecular FormulaC14H10BrClN2O
Molecular Weight337.60 g/mol
Exact Mass335.97
IUPAC Name1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide
SMILESN#Cc1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1.[Br-]
InChIInChI=1S/C14H10ClN2O.BrH/c15-13-5-3-12(4-6-13)14(18)10-17-7-1-2-11(8-16)9-17;/h1-7,9H,10H2;1H/q+1;/p-1
InChIKeyGCFOOYDBQPFVMJ-UHFFFAOYSA-M
XLogP-0.61
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 5-0.61
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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Related Compounds

1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755
2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide
CID 126959206
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
CID 44788768
1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 8877072
2-phenacylisoquinolin-2-ium-6-carbonitrile
CID 139739537
1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857646
1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide
CID 87226681
1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
CID 88819511
1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile
CID 88820015
4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile
CID 53330652

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide (CID 2848086) is 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide is N#Cc1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1.[Br-].
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide?
The InChIKey is GCFOOYDBQPFVMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10ClN2O.BrH/c15-13-5-3-12(4-6-13)14(18)10-17-7-1-2-11(8-16)9-17;/h1-7,9H,10H2;1H/q+1;/p-1.
What are the key properties of 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide?
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide has a molecular weight of 337.60 g/mol, XLogP of -0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide is sourced from PubChem (CID 2848086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).