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

C8H8N4O3 — CID 135789820

IUPAC7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCOc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-]
InChIInChI=1S/C8H8N4O3/c1-15-5-2-3-6-7(4-5)12(14)10-8(9)11(6)13/h2-4H,1H3,(H2,9,10)
InChIKeySNFKHZDIFBMFMT-UHFFFAOYSA-N
MW208.18 g/mol
LogP-0.91
Rot. Bonds1

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

7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 135789820) has the molecular formula C8H8N4O3 and a molecular weight of 208.18 g/mol. Its IUPAC name is 7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound Name7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID135789820
Molecular FormulaC8H8N4O3
Molecular Weight208.18 g/mol
Exact Mass208.06
IUPAC Name7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCOc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-]
InChIInChI=1S/C8H8N4O3/c1-15-5-2-3-6-7(4-5)12(14)10-8(9)11(6)13/h2-4H,1H3,(H2,9,10)
InChIKeySNFKHZDIFBMFMT-UHFFFAOYSA-N
XLogP-0.91
TPSA102.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
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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Related Compounds

7-Methoxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-ylamine
CID 13385807
1-Ethyl-7-methoxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-ylamine
CID 13385828
N-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 135433836
N1-(6-Ethoxy-1,4-dioxido-1,2,4-benzotriazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135502643
N1-(1,4-Dioxido-9,10-dihydro-8H-chromeno[6,5-e][1,2,4]triazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135899483
7-methoxy-1,4-dioxido-N-(1-phenylethoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136030698
7-methoxy-1,4-dioxido-N-(pentoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136030772
7-methoxy-1,4-dioxido-N-(phenylmethoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136169106
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 135800236
N1-(6-methoxy-1,4-dioxido-1,2,4-benzotriazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135454775
N1-[6-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazin-3-yl]-N2,N2-dimethyl-1,2-ethanediamine
CID 135489116
7-methoxy-1,4-dioxido-N-(propoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136030620

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of 7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (CID 135789820) is 7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for 7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for 7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is COc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-].
What is the InChIKey of 7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is SNFKHZDIFBMFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3/c1-15-5-2-3-6-7(4-5)12(14)10-8(9)11(6)13/h2-4H,1H3,(H2,9,10).
What are the key properties of 7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 208.18 g/mol, XLogP of -0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 135789820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).