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

C13H10N4O2 — CID 135483605

IUPAC1,4-dioxido-N-phenyl-1,2,4-benzotriazine-1,4-diium-3-amine
SMILES[O-][n+]1nc(Nc2ccccc2)[n+]([O-])c2ccccc21
InChIInChI=1S/C13H10N4O2/c18-16-11-8-4-5-9-12(11)17(19)15-13(16)14-10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChIKeyBCPFZAHMDQBKPE-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.25
Rot. Bonds2

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

1,4-dioxido-N-phenyl-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 135483605) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1,4-dioxido-N-phenyl-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound Name1,4-dioxido-N-phenyl-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID135483605
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name1,4-dioxido-N-phenyl-1,2,4-benzotriazine-1,4-diium-3-amine
SMILES[O-][n+]1nc(Nc2ccccc2)[n+]([O-])c2ccccc21
InChIInChI=1S/C13H10N4O2/c18-16-11-8-4-5-9-12(11)17(19)15-13(16)14-10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChIKeyBCPFZAHMDQBKPE-UHFFFAOYSA-N
XLogP1.25
TPSA78.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.25
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-N-phenyl-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of 1,4-dioxido-N-phenyl-1,2,4-benzotriazine-1,4-diium-3-amine (CID 135483605) is 1,4-dioxido-N-phenyl-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for 1,4-dioxido-N-phenyl-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for 1,4-dioxido-N-phenyl-1,2,4-benzotriazine-1,4-diium-3-amine is [O-][n+]1nc(Nc2ccccc2)[n+]([O-])c2ccccc21.
What is the InChIKey of 1,4-dioxido-N-phenyl-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is BCPFZAHMDQBKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c18-16-11-8-4-5-9-12(11)17(19)15-13(16)14-10-6-2-1-3-7-10/h1-9H,(H,14,15).
What are the key properties of 1,4-dioxido-N-phenyl-1,2,4-benzotriazine-1,4-diium-3-amine?
1,4-dioxido-N-phenyl-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 254.25 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxido-N-phenyl-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 135483605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).