1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide

C17H15BrN2O2 — CID 10570429

IUPAC1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cc3ccccc3cn2)cc1.[Br-]
InChIInChI=1S/C17H15N2O2.BrH/c1-21-16-8-6-13(7-9-16)17(20)12-19-11-15-5-3-2-4-14(15)10-18-19;/h2-11H,12H2,1H3;1H/q+1;/p-1
InChIKeyGMABBZVKFTZSJZ-UHFFFAOYSA-M
MW359.22 g/mol
LogP-0.58
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide

1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide (PubChem CID 10570429) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide
PubChem CID10570429
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cc3ccccc3cn2)cc1.[Br-]
InChIInChI=1S/C17H15N2O2.BrH/c1-21-16-8-6-13(7-9-16)17(20)12-19-11-15-5-3-2-4-14(15)10-18-19;/h2-11H,12H2,1H3;1H/q+1;/p-1
InChIKeyGMABBZVKFTZSJZ-UHFFFAOYSA-M
XLogP-0.58
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone
CID 134974761
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 23007438
1-(4-methoxyphenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone bromide
CID 87227255
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007433
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 126958708
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
1-(4-methoxyphenyl)-2-naphthalen-1-yloxyethanone
CID 896643
2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 51056466
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959385

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide?
The IUPAC name of 1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide (CID 10570429) is 1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide is COc1ccc(C(=O)C[n+]2cc3ccccc3cn2)cc1.[Br-].
What is the InChIKey of 1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide?
The InChIKey is GMABBZVKFTZSJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N2O2.BrH/c1-21-16-8-6-13(7-9-16)17(20)12-19-11-15-5-3-2-4-14(15)10-18-19;/h2-11H,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide?
1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide has a molecular weight of 359.22 g/mol, XLogP of -0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide is sourced from PubChem (CID 10570429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).