3-oxo-2,4-dihydrophthalazin-3-ium-1-one

C8H7N2O2+ — CID 22449943

IUPAC3-oxo-2,4-dihydrophthalazin-3-ium-1-one
SMILESO=C1N[N+](=O)Cc2ccccc21
InChIInChI=1S/C8H6N2O2/c11-8-7-4-2-1-3-6(7)5-10(12)9-8/h1-4H,5H2/p+1
InChIKeyJFTVEGAQEGRKAP-UHFFFAOYSA-O
MW163.16 g/mol
LogP0.62
Rot. Bonds

About 3-oxo-2,4-dihydrophthalazin-3-ium-1-one

3-oxo-2,4-dihydrophthalazin-3-ium-1-one (PubChem CID 22449943) has the molecular formula C8H7N2O2+ and a molecular weight of 163.16 g/mol. Its IUPAC name is 3-oxo-2,4-dihydrophthalazin-3-ium-1-one.

Molecular Properties

Compound Name3-oxo-2,4-dihydrophthalazin-3-ium-1-one
PubChem CID22449943
Molecular FormulaC8H7N2O2+
Molecular Weight163.16 g/mol
Exact Mass163.05
IUPAC Name3-oxo-2,4-dihydrophthalazin-3-ium-1-one
SMILESO=C1N[N+](=O)Cc2ccccc21
InChIInChI=1S/C8H6N2O2/c11-8-7-4-2-1-3-6(7)5-10(12)9-8/h1-4H,5H2/p+1
InChIKeyJFTVEGAQEGRKAP-UHFFFAOYSA-O
XLogP0.62
TPSA49.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.16
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-oxo-2,4-dihydrophthalazin-3-ium-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2,4-dihydrophthalazin-3-ium-1-one?
The IUPAC name of 3-oxo-2,4-dihydrophthalazin-3-ium-1-one (CID 22449943) is 3-oxo-2,4-dihydrophthalazin-3-ium-1-one.
What is the SMILES notation for 3-oxo-2,4-dihydrophthalazin-3-ium-1-one?
The canonical SMILES for 3-oxo-2,4-dihydrophthalazin-3-ium-1-one is O=C1N[N+](=O)Cc2ccccc21.
What is the InChIKey of 3-oxo-2,4-dihydrophthalazin-3-ium-1-one?
The InChIKey is JFTVEGAQEGRKAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H6N2O2/c11-8-7-4-2-1-3-6(7)5-10(12)9-8/h1-4H,5H2/p+1.
What are the key properties of 3-oxo-2,4-dihydrophthalazin-3-ium-1-one?
3-oxo-2,4-dihydrophthalazin-3-ium-1-one has a molecular weight of 163.16 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2,4-dihydrophthalazin-3-ium-1-one is sourced from PubChem (CID 22449943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).