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

C14H10BrN3O3 — CID 88819511

IUPAC1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
SMILESN#Cc1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1.[Br-]
InChIInChI=1S/C14H10N3O3.BrH/c15-9-11-5-7-16(8-6-11)10-14(18)12-1-3-13(4-2-12)17(19)20;/h1-8H,10H2;1H/q+1;/p-1
InChIKeyXSYIGVYTMBBWDM-UHFFFAOYSA-M
MW348.16 g/mol
LogP-1.36
Rot. Bonds4

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

1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide (PubChem CID 88819511) has the molecular formula C14H10BrN3O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
PubChem CID88819511
Molecular FormulaC14H10BrN3O3
Molecular Weight348.16 g/mol
Exact Mass346.99
IUPAC Name1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
SMILESN#Cc1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1.[Br-]
InChIInChI=1S/C14H10N3O3.BrH/c15-9-11-5-7-16(8-6-11)10-14(18)12-1-3-13(4-2-12)17(19)20;/h1-8H,10H2;1H/q+1;/p-1
InChIKeyXSYIGVYTMBBWDM-UHFFFAOYSA-M
XLogP-1.36
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile
CID 88820015
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 2828884
1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride
CID 88819498
2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
CID 88819602
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
CID 126958715
4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride
CID 10860124
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide
CID 2848086
4-[2-(3-nitrophenoxy)acetyl]benzonitrile
CID 60693124
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
ethyl 5-methyl-3-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]-1H-pyrazole-4-carboxylate
CID 5063542

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide?
The IUPAC name of 1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide (CID 88819511) is 1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide.
What is the SMILES notation for 1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide?
The canonical SMILES for 1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide is N#Cc1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1.[Br-].
What is the InChIKey of 1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide?
The InChIKey is XSYIGVYTMBBWDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10N3O3.BrH/c15-9-11-5-7-16(8-6-11)10-14(18)12-1-3-13(4-2-12)17(19)20;/h1-8H,10H2;1H/q+1;/p-1.
What are the key properties of 1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide?
1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide has a molecular weight of 348.16 g/mol, XLogP of -1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide is sourced from PubChem (CID 88819511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).