6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

C8H8N4O3 — CID 135533208

IUPAC6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCOc1ccc2c(c1)[n+]([O-])c(N)n[n+]2[O-]
InChIInChI=1S/C8H8N4O3/c1-15-5-2-3-6-7(4-5)11(13)8(9)10-12(6)14/h2-4H,1H3,(H2,9,10)
InChIKeyDWXUPPMNVGGYRX-UHFFFAOYSA-N
MW208.18 g/mol
LogP-0.91
Rot. Bonds1

About 6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 135533208) has the molecular formula C8H8N4O3 and a molecular weight of 208.18 g/mol. Its IUPAC name is 6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound Name6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID135533208
Molecular FormulaC8H8N4O3
Molecular Weight208.18 g/mol
Exact Mass208.06
IUPAC Name6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCOc1ccc2c(c1)[n+]([O-])c(N)n[n+]2[O-]
InChIInChI=1S/C8H8N4O3/c1-15-5-2-3-6-7(4-5)11(13)8(9)10-12(6)14/h2-4H,1H3,(H2,9,10)
InChIKeyDWXUPPMNVGGYRX-UHFFFAOYSA-N
XLogP-0.91
TPSA102.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine 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 6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of 6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (CID 135533208) is 6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for 6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for 6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is COc1ccc2c(c1)[n+]([O-])c(N)n[n+]2[O-].
What is the InChIKey of 6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is DWXUPPMNVGGYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3/c1-15-5-2-3-6-7(4-5)11(13)8(9)10-12(6)14/h2-4H,1H3,(H2,9,10).
What are the key properties of 6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 208.18 g/mol, XLogP of -0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 135533208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).