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

C7H6N4O2 — CID 135413511

IUPAC1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESNc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C7H6N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4H,(H2,8,9)
InChIKeyORYDPOVDJJZGHQ-UHFFFAOYSA-N
MW178.15 g/mol
LogP-0.92
Rot. Bonds

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

1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 135413511) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound Name1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID135413511
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESNc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C7H6N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4H,(H2,8,9)
InChIKeyORYDPOVDJJZGHQ-UHFFFAOYSA-N
XLogP-0.92
TPSA92.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of 1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (CID 135413511) is 1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for 1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for 1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is Nc1n[n+]([O-])c2ccccc2[n+]1[O-].
What is the InChIKey of 1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is ORYDPOVDJJZGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4H,(H2,8,9).
What are the key properties of 1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 178.15 g/mol, XLogP of -0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 135413511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).