7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine

C8H8N4O — CID 600549

IUPAC7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
SMILESCc1ccc2nc(N)n[n+]([O-])c2c1
InChIInChI=1S/C8H8N4O/c1-5-2-3-6-7(4-5)12(13)11-8(9)10-6/h2-4H,1H3,(H2,9,10,11)
InChIKeyYXSUQKGKNZZCMV-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.15
Rot. Bonds

About 7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine

7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine (PubChem CID 600549) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine.

Molecular Properties

Compound Name7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
PubChem CID600549
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
SMILESCc1ccc2nc(N)n[n+]([O-])c2c1
InChIInChI=1S/C8H8N4O/c1-5-2-3-6-7(4-5)12(13)11-8(9)10-6/h2-4H,1H3,(H2,9,10,11)
InChIKeyYXSUQKGKNZZCMV-UHFFFAOYSA-N
XLogP0.15
TPSA78.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.15
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-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The IUPAC name of 7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine (CID 600549) is 7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine.
What is the SMILES notation for 7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The canonical SMILES for 7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine is Cc1ccc2nc(N)n[n+]([O-])c2c1.
What is the InChIKey of 7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The InChIKey is YXSUQKGKNZZCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-5-2-3-6-7(4-5)12(13)11-8(9)10-6/h2-4H,1H3,(H2,9,10,11).
What are the key properties of 7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine has a molecular weight of 176.18 g/mol, XLogP of 0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine is sourced from PubChem (CID 600549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).