2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide

C26H21BrN2O3 — CID 2828884

IUPAC2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
SMILESO=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C26H21N2O3.BrH/c29-26(24-10-8-23(9-11-24)22-4-2-1-3-5-22)19-27-16-14-21(15-17-27)18-20-6-12-25(13-7-20)28(30)31;/h1-17H,18-19H2;1H/q+1;/p-1
InChIKeyWXIQPDUXONAITO-UHFFFAOYSA-M
MW489.37 g/mol
LogP2.03
Rot. Bonds7

About 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide

2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide (PubChem CID 2828884) has the molecular formula C26H21BrN2O3 and a molecular weight of 489.37 g/mol. Its IUPAC name is 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
PubChem CID2828884
Molecular FormulaC26H21BrN2O3
Molecular Weight489.37 g/mol
Exact Mass488.07
IUPAC Name2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
SMILESO=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C26H21N2O3.BrH/c29-26(24-10-8-23(9-11-24)22-4-2-1-3-5-22)19-27-16-14-21(15-17-27)18-20-6-12-25(13-7-20)28(30)31;/h1-17H,18-19H2;1H/q+1;/p-1
InChIKeyWXIQPDUXONAITO-UHFFFAOYSA-M
XLogP2.03
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 44723848
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 12012700
1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
CID 88819511
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide
CID 71675343
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
CID 44788768
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
CID 4610547
6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2396640
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
The IUPAC name of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide (CID 2828884) is 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide.
What is the SMILES notation for 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
The canonical SMILES for 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide is O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(-c2ccccc2)cc1.[Br-].
What is the InChIKey of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
The InChIKey is WXIQPDUXONAITO-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21N2O3.BrH/c29-26(24-10-8-23(9-11-24)22-4-2-1-3-5-22)19-27-16-14-21(15-17-27)18-20-6-12-25(13-7-20)28(30)31;/h1-17H,18-19H2;1H/q+1;/p-1.
What are the key properties of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide has a molecular weight of 489.37 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide is sourced from PubChem (CID 2828884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).