2-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]ethanol

C9H10N4O3 — CID 135460927

IUPAC2-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]ethanol
SMILES[O-][n+]1nc(NCCO)[n+]([O-])c2ccccc21
InChIInChI=1S/C9H10N4O3/c14-6-5-10-9-11-13(16)8-4-2-1-3-7(8)12(9)15/h1-4,14H,5-6H2,(H,10,11)
InChIKeyJHFOHYDCOTVHDH-UHFFFAOYSA-N
MW222.20 g/mol
LogP-1.09
Rot. Bonds3

About 2-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]ethanol

2-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]ethanol (PubChem CID 135460927) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]ethanol
PubChem CID135460927
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name2-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]ethanol
SMILES[O-][n+]1nc(NCCO)[n+]([O-])c2ccccc21
InChIInChI=1S/C9H10N4O3/c14-6-5-10-9-11-13(16)8-4-2-1-3-7(8)12(9)15/h1-4,14H,5-6H2,(H,10,11)
InChIKeyJHFOHYDCOTVHDH-UHFFFAOYSA-N
XLogP-1.09
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]ethanol?
The IUPAC name of 2-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]ethanol (CID 135460927) is 2-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]ethanol.
What is the SMILES notation for 2-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]ethanol?
The canonical SMILES for 2-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]ethanol is [O-][n+]1nc(NCCO)[n+]([O-])c2ccccc21.
What is the InChIKey of 2-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]ethanol?
The InChIKey is JHFOHYDCOTVHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c14-6-5-10-9-11-13(16)8-4-2-1-3-7(8)12(9)15/h1-4,14H,5-6H2,(H,10,11).
What are the key properties of 2-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]ethanol?
2-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]ethanol has a molecular weight of 222.20 g/mol, XLogP of -1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amino]ethanol is sourced from PubChem (CID 135460927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).