2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phthalazin-1-one iodide

C11H11IN4O — CID 139056274

IUPAC2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phthalazin-1-one iodide
SMILESO=c1c2ccccc2cnn1C1=[NH+]CCN1.[I-]
InChIInChI=1S/C11H10N4O.HI/c16-10-9-4-2-1-3-8(9)7-14-15(10)11-12-5-6-13-11;/h1-4,7H,5-6H2,(H,12,13);1H
InChIKeyHUFHTJAXSMAEOX-UHFFFAOYSA-N
MW342.14 g/mol
LogP-4.71
Rot. Bonds

About 2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phthalazin-1-one iodide

2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phthalazin-1-one iodide (PubChem CID 139056274) has the molecular formula C11H11IN4O and a molecular weight of 342.14 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phthalazin-1-one iodide.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phthalazin-1-one iodide
PubChem CID139056274
Molecular FormulaC11H11IN4O
Molecular Weight342.14 g/mol
Exact Mass342.00
IUPAC Name2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phthalazin-1-one iodide
SMILESO=c1c2ccccc2cnn1C1=[NH+]CCN1.[I-]
InChIInChI=1S/C11H10N4O.HI/c16-10-9-4-2-1-3-8(9)7-14-15(10)11-12-5-6-13-11;/h1-4,7H,5-6H2,(H,12,13);1H
InChIKeyHUFHTJAXSMAEOX-UHFFFAOYSA-N
XLogP-4.71
TPSA60.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 5-4.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylphenyl)phthalazin-1-one
CID 71501176
2-(4-cyclopropylphenyl)phthalazin-1-one
CID 155730870
2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phthalazin-1-one
CID 19586113
2-pyrrolidin-3-ylphthalazin-1-one
CID 82105279
2-imidazo[1,2-a]pyridin-2-ylphthalazin-1-one
CID 164974803
2-[3-(trifluoromethyl)phenyl]phthalazin-1-one
CID 2380587
2-(2,2-dimethylpropyl)phthalazin-1-one
CID 122497308
3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione
CID 178180661
2-[1-(1-oxophthalazin-2-yl)sulfanylcyclohexyl]sulfanylphthalazin-1-one
CID 21495909
2-[(2-chloro-4-pyridinyl)methyl]phthalazin-1-one
CID 55075786
2-(pyrrolidin-1-ylmethyl)phthalazin-1-one
CID 35869698
4-[(1-oxophthalazin-2-yl)methyl]benzonitrile
CID 9368562

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phthalazin-1-one iodide?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phthalazin-1-one iodide (CID 139056274) is 2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phthalazin-1-one iodide.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phthalazin-1-one iodide?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phthalazin-1-one iodide is O=c1c2ccccc2cnn1C1=[NH+]CCN1.[I-].
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phthalazin-1-one iodide?
The InChIKey is HUFHTJAXSMAEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O.HI/c16-10-9-4-2-1-3-8(9)7-14-15(10)11-12-5-6-13-11;/h1-4,7H,5-6H2,(H,12,13);1H.
What are the key properties of 2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phthalazin-1-one iodide?
2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phthalazin-1-one iodide has a molecular weight of 342.14 g/mol, XLogP of -4.71, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phthalazin-1-one iodide is sourced from PubChem (CID 139056274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).