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

C9H10N4O2 — CID 135455643

IUPACN-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCCNc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C9H10N4O2/c1-2-10-9-11-13(15)8-6-4-3-5-7(8)12(9)14/h3-6H,2H2,1H3,(H,10,11)
InChIKeyNWSLANWZVFGEIT-UHFFFAOYSA-N
MW206.21 g/mol
LogP-0.07
Rot. Bonds2

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

N-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 135455643) has the molecular formula C9H10N4O2 and a molecular weight of 206.21 g/mol. Its IUPAC name is N-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound NameN-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID135455643
Molecular FormulaC9H10N4O2
Molecular Weight206.21 g/mol
Exact Mass206.08
IUPAC NameN-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCCNc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C9H10N4O2/c1-2-10-9-11-13(15)8-6-4-3-5-7(8)12(9)14/h3-6H,2H2,1H3,(H,10,11)
InChIKeyNWSLANWZVFGEIT-UHFFFAOYSA-N
XLogP-0.07
TPSA78.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 5-0.07
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 N-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of N-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (CID 135455643) is N-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for N-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for N-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is CCNc1n[n+]([O-])c2ccccc2[n+]1[O-].
What is the InChIKey of N-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is NWSLANWZVFGEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-2-10-9-11-13(15)8-6-4-3-5-7(8)12(9)14/h3-6H,2H2,1H3,(H,10,11).
What are the key properties of N-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
N-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 206.21 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 135455643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).