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

C7H5ClN4O2 — CID 135455642

IUPAC7-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESNc1n[n+]([O-])c2cc(Cl)ccc2[n+]1[O-]
InChIInChI=1S/C7H5ClN4O2/c8-4-1-2-5-6(3-4)12(14)10-7(9)11(5)13/h1-3H,(H2,9,10)
InChIKeyVRAJXLCAHLGTJT-UHFFFAOYSA-N
MW212.60 g/mol
LogP-0.26
Rot. Bonds

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

7-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 135455642) has the molecular formula C7H5ClN4O2 and a molecular weight of 212.60 g/mol. Its IUPAC name is 7-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound Name7-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID135455642
Molecular FormulaC7H5ClN4O2
Molecular Weight212.60 g/mol
Exact Mass212.01
IUPAC Name7-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESNc1n[n+]([O-])c2cc(Cl)ccc2[n+]1[O-]
InChIInChI=1S/C7H5ClN4O2/c8-4-1-2-5-6(3-4)12(14)10-7(9)11(5)13/h1-3H,(H2,9,10)
InChIKeyVRAJXLCAHLGTJT-UHFFFAOYSA-N
XLogP-0.26
TPSA92.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.60
LogP ≤ 5-0.26
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 7-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of 7-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (CID 135455642) is 7-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for 7-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for 7-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is Nc1n[n+]([O-])c2cc(Cl)ccc2[n+]1[O-].
What is the InChIKey of 7-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is VRAJXLCAHLGTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4O2/c8-4-1-2-5-6(3-4)12(14)10-7(9)11(5)13/h1-3H,(H2,9,10).
What are the key properties of 7-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
7-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 212.60 g/mol, XLogP of -0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 135455642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).