1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine

C10H10N4O3 — CID 135624029

IUPAC1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESC=CCOc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-]
InChIInChI=1S/C10H10N4O3/c1-2-5-17-7-3-4-8-9(6-7)14(16)12-10(11)13(8)15/h2-4,6H,1,5H2,(H2,11,12)
InChIKeyIUPORFAQZFESQW-UHFFFAOYSA-N
MW234.22 g/mol
LogP-0.35
Rot. Bonds3

About 1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine

1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 135624029) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is 1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound Name1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID135624029
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESC=CCOc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-]
InChIInChI=1S/C10H10N4O3/c1-2-5-17-7-3-4-8-9(6-7)14(16)12-10(11)13(8)15/h2-4,6H,1,5H2,(H2,11,12)
InChIKeyIUPORFAQZFESQW-UHFFFAOYSA-N
XLogP-0.35
TPSA102.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of 1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine (CID 135624029) is 1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for 1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for 1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine is C=CCOc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-].
What is the InChIKey of 1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is IUPORFAQZFESQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-2-5-17-7-3-4-8-9(6-7)14(16)12-10(11)13(8)15/h2-4,6H,1,5H2,(H2,11,12).
What are the key properties of 1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine?
1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 234.22 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxido-7-prop-2-enoxy-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 135624029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).