1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium

C15H12N2O2 — CID 135058363

IUPAC1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium
SMILESCOc1ccc(-c2c3ccccc3cn[n+]2[O-])cc1
InChIInChI=1S/C15H12N2O2/c1-19-13-8-6-11(7-9-13)15-14-5-3-2-4-12(14)10-16-17(15)18/h2-10H,1H3
InChIKeyJKRXAUNCMFROKG-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.54
Rot. Bonds2

About 1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium

1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium (PubChem CID 135058363) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium
PubChem CID135058363
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium
SMILESCOc1ccc(-c2c3ccccc3cn[n+]2[O-])cc1
InChIInChI=1S/C15H12N2O2/c1-19-13-8-6-11(7-9-13)15-14-5-3-2-4-12(14)10-16-17(15)18/h2-10H,1H3
InChIKeyJKRXAUNCMFROKG-UHFFFAOYSA-N
XLogP2.54
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium with MolForge

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

Launch Full Analysis

Related Compounds

Phthalazine, 1-phenoxy-
CID 613554
1-Methoxy-4-(4-methoxyphenyl)phthalazine
CID 2881553
1-Methoxyphthalazine
CID 154882
1-Butoxy-4-(4-ethoxyphenyl)phthalazine
CID 6407038
1-(Benzyloxy)-4-(4-methoxyphenyl)phthalazine
CID 6401679
1-(4-Methoxyphenoxy)phthalazine
CID 6410688
Phthalazine, 1-(phenylmethoxy)-
CID 6410693
Phthalazine, 1-(4-fluorophenoxy)-
CID 6410697
1-Ethoxy-4-(4-ethoxyphenyl)phthalazine
CID 2940201
1-Methoxy-4-phenylphthalazine
CID 403439
3-(4-Methoxyphenyl)cinnoline
CID 125470471
4-[(Z)-2-(2-methoxyphenyl)ethenyl]cinnoline
CID 54602268

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium?
The IUPAC name of 1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium (CID 135058363) is 1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium?
The canonical SMILES for 1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium is COc1ccc(-c2c3ccccc3cn[n+]2[O-])cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium?
The InChIKey is JKRXAUNCMFROKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-19-13-8-6-11(7-9-13)15-14-5-3-2-4-12(14)10-16-17(15)18/h2-10H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium?
1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium has a molecular weight of 252.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-oxidophthalazin-2-ium is sourced from PubChem (CID 135058363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).