1-methoxy-2-oxidophthalazin-2-ium

C9H8N2O2 — CID 21363385

IUPAC1-methoxy-2-oxidophthalazin-2-ium
SMILESCOc1c2ccccc2cn[n+]1[O-]
InChIInChI=1S/C9H8N2O2/c1-13-9-8-5-3-2-4-7(8)6-10-11(9)12/h2-6H,1H3
InChIKeyAZAGJWFVLBAPNX-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.88
Rot. Bonds1

About 1-methoxy-2-oxidophthalazin-2-ium

1-methoxy-2-oxidophthalazin-2-ium (PubChem CID 21363385) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1-methoxy-2-oxidophthalazin-2-ium.

Molecular Properties

Compound Name1-methoxy-2-oxidophthalazin-2-ium
PubChem CID21363385
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name1-methoxy-2-oxidophthalazin-2-ium
SMILESCOc1c2ccccc2cn[n+]1[O-]
InChIInChI=1S/C9H8N2O2/c1-13-9-8-5-3-2-4-7(8)6-10-11(9)12/h2-6H,1H3
InChIKeyAZAGJWFVLBAPNX-UHFFFAOYSA-N
XLogP0.88
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.88
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'}

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Related Compounds

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CID 154511636
4-methoxy-1-oxidocinnolin-1-ium
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1-[1-(methoxymethyl)indol-3-yl]-2-oxidophthalazin-2-ium
CID 135058364
1-tert-butyl-2-methylphthalazin-2-ium
CID 165383705
sodium 1-methoxynaphthalen-2-olate
CID 139799062
4-[(4-methoxyphenyl)diazenyl]isoquinolin-3-amine
CID 134913471
3-(4-methoxyphenyl)-4-(4-methylphenyl)isoquinoline
CID 122403203
phenanthridine
CID 9189
methoxymethane;naphthalene
CID 90827145
[3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate
CID 102229164
1-ethoxy-3-oxidophthalazin-3-ium
CID 605383
3-[3-methoxy-4-(2-methoxy-3-quinolin-3-ylnaphthalen-1-yl)naphthalen-2-yl]quinoline
CID 102419790

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-oxidophthalazin-2-ium?
The IUPAC name of 1-methoxy-2-oxidophthalazin-2-ium (CID 21363385) is 1-methoxy-2-oxidophthalazin-2-ium.
What is the SMILES notation for 1-methoxy-2-oxidophthalazin-2-ium?
The canonical SMILES for 1-methoxy-2-oxidophthalazin-2-ium is COc1c2ccccc2cn[n+]1[O-].
What is the InChIKey of 1-methoxy-2-oxidophthalazin-2-ium?
The InChIKey is AZAGJWFVLBAPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-13-9-8-5-3-2-4-7(8)6-10-11(9)12/h2-6H,1H3.
What are the key properties of 1-methoxy-2-oxidophthalazin-2-ium?
1-methoxy-2-oxidophthalazin-2-ium has a molecular weight of 176.17 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-oxidophthalazin-2-ium is sourced from PubChem (CID 21363385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).