4,7-bis(3-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium

C18H14N4O2 — CID 627388

IUPAC4,7-bis(3-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
SMILESCc1cccc(-c2nnc(-c3cccc(C)c3)c3c2no[n+]3[O-])c1
InChIInChI=1S/C18H14N4O2/c1-11-5-3-7-13(9-11)15-17-18(22(23)24-21-17)16(20-19-15)14-8-4-6-12(2)10-14/h3-10H,1-2H3
InChIKeyMSIJQSIBVATVSY-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.20
Rot. Bonds2

About 4,7-bis(3-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium

4,7-bis(3-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium (PubChem CID 627388) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 4,7-bis(3-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium.

Molecular Properties

Compound Name4,7-bis(3-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
PubChem CID627388
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name4,7-bis(3-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
SMILESCc1cccc(-c2nnc(-c3cccc(C)c3)c3c2no[n+]3[O-])c1
InChIInChI=1S/C18H14N4O2/c1-11-5-3-7-13(9-11)15-17-18(22(23)24-21-17)16(20-19-15)14-8-4-6-12(2)10-14/h3-10H,1-2H3
InChIKeyMSIJQSIBVATVSY-UHFFFAOYSA-N
XLogP3.20
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(3-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
The IUPAC name of 4,7-bis(3-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium (CID 627388) is 4,7-bis(3-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium.
What is the SMILES notation for 4,7-bis(3-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
The canonical SMILES for 4,7-bis(3-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium is Cc1cccc(-c2nnc(-c3cccc(C)c3)c3c2no[n+]3[O-])c1.
What is the InChIKey of 4,7-bis(3-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
The InChIKey is MSIJQSIBVATVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-11-5-3-7-13(9-11)15-17-18(22(23)24-21-17)16(20-19-15)14-8-4-6-12(2)10-14/h3-10H,1-2H3.
What are the key properties of 4,7-bis(3-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
4,7-bis(3-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium has a molecular weight of 318.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(3-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium is sourced from PubChem (CID 627388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).