2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide

C22H16BrN3O3 — CID 44722003

IUPAC2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide
SMILESO=C(C[n+]1ccc(-c2ccc3ccccc3c2)nc1)c1ccccc1[N+](=O)[O-].[Br-]
InChIInChI=1S/C22H16N3O3.BrH/c26-22(19-7-3-4-8-21(19)25(27)28)14-24-12-11-20(23-15-24)18-10-9-16-5-1-2-6-17(16)13-18;/h1-13,15H,14H2;1H/q+1;/p-1
InChIKeyHDEAYUBSBJIHON-UHFFFAOYSA-M
MW450.29 g/mol
LogP0.98
Rot. Bonds5

About 2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide

2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide (PubChem CID 44722003) has the molecular formula C22H16BrN3O3 and a molecular weight of 450.29 g/mol. Its IUPAC name is 2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide.

Molecular Properties

Compound Name2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide
PubChem CID44722003
Molecular FormulaC22H16BrN3O3
Molecular Weight450.29 g/mol
Exact Mass449.04
IUPAC Name2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide
SMILESO=C(C[n+]1ccc(-c2ccc3ccccc3c2)nc1)c1ccccc1[N+](=O)[O-].[Br-]
InChIInChI=1S/C22H16N3O3.BrH/c26-22(19-7-3-4-8-21(19)25(27)28)14-24-12-11-20(23-15-24)18-10-9-16-5-1-2-6-17(16)13-18;/h1-13,15H,14H2;1H/q+1;/p-1
InChIKeyHDEAYUBSBJIHON-UHFFFAOYSA-M
XLogP0.98
TPSA76.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 50.98
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-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 45047342
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 45047405
1-(2-hydroxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone
CID 4594745
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 51056440
1-naphthalen-1-yl-2-(4-naphthalen-1-ylpyrimidin-1-ium-1-yl)ethanone;hydrobromide
CID 126958459
1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide
CID 11122133
2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 3684672
1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45046136
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 4619771
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4155155
[2-(2-nitrophenyl)-2-oxoethyl] nitrate
CID 71676932

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide?
The IUPAC name of 2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide (CID 44722003) is 2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide.
What is the SMILES notation for 2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide?
The canonical SMILES for 2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide is O=C(C[n+]1ccc(-c2ccc3ccccc3c2)nc1)c1ccccc1[N+](=O)[O-].[Br-].
What is the InChIKey of 2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide?
The InChIKey is HDEAYUBSBJIHON-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16N3O3.BrH/c26-22(19-7-3-4-8-21(19)25(27)28)14-24-12-11-20(23-15-24)18-10-9-16-5-1-2-6-17(16)13-18;/h1-13,15H,14H2;1H/q+1;/p-1.
What are the key properties of 2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide?
2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide has a molecular weight of 450.29 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide is sourced from PubChem (CID 44722003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).