methyl-oxido-phthalazin-1-yloxyiminoazanium

C9H8N4O2 — CID 58667121

IUPACmethyl-oxido-phthalazin-1-yloxyiminoazanium
SMILESC[N+]([O-])=NOc1nncc2ccccc12
InChIInChI=1S/C9H8N4O2/c1-13(14)12-15-9-8-5-3-2-4-7(8)6-10-11-9/h2-6H,1H3
InChIKeyJGADDRVXFMQJJB-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.52
Rot. Bonds2

About methyl-oxido-phthalazin-1-yloxyiminoazanium

methyl-oxido-phthalazin-1-yloxyiminoazanium (PubChem CID 58667121) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is methyl-oxido-phthalazin-1-yloxyiminoazanium.

Molecular Properties

Compound Namemethyl-oxido-phthalazin-1-yloxyiminoazanium
PubChem CID58667121
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Namemethyl-oxido-phthalazin-1-yloxyiminoazanium
SMILESC[N+]([O-])=NOc1nncc2ccccc12
InChIInChI=1S/C9H8N4O2/c1-13(14)12-15-9-8-5-3-2-4-7(8)6-10-11-9/h2-6H,1H3
InChIKeyJGADDRVXFMQJJB-UHFFFAOYSA-N
XLogP1.52
TPSA73.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-oxido-phthalazin-1-yloxyiminoazanium?
The IUPAC name of methyl-oxido-phthalazin-1-yloxyiminoazanium (CID 58667121) is methyl-oxido-phthalazin-1-yloxyiminoazanium.
What is the SMILES notation for methyl-oxido-phthalazin-1-yloxyiminoazanium?
The canonical SMILES for methyl-oxido-phthalazin-1-yloxyiminoazanium is C[N+]([O-])=NOc1nncc2ccccc12.
What is the InChIKey of methyl-oxido-phthalazin-1-yloxyiminoazanium?
The InChIKey is JGADDRVXFMQJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c1-13(14)12-15-9-8-5-3-2-4-7(8)6-10-11-9/h2-6H,1H3.
What are the key properties of methyl-oxido-phthalazin-1-yloxyiminoazanium?
methyl-oxido-phthalazin-1-yloxyiminoazanium has a molecular weight of 204.19 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-oxido-phthalazin-1-yloxyiminoazanium is sourced from PubChem (CID 58667121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).