7-(4-methoxyphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine

C14H12N4O2 — CID 139235070

IUPAC7-(4-methoxyphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
SMILESCOc1ccc(-c2ccc3nc(N)n[n+]([O-])c3c2)cc1
InChIInChI=1S/C14H12N4O2/c1-20-11-5-2-9(3-6-11)10-4-7-12-13(8-10)18(19)17-14(15)16-12/h2-8H,1H3,(H2,15,16,17)
InChIKeyXNAQNWPXIXOHDM-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.52
Rot. Bonds2

About 7-(4-methoxyphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine

7-(4-methoxyphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine (PubChem CID 139235070) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
PubChem CID139235070
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name7-(4-methoxyphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
SMILESCOc1ccc(-c2ccc3nc(N)n[n+]([O-])c3c2)cc1
InChIInChI=1S/C14H12N4O2/c1-20-11-5-2-9(3-6-11)10-4-7-12-13(8-10)18(19)17-14(15)16-12/h2-8H,1H3,(H2,15,16,17)
InChIKeyXNAQNWPXIXOHDM-UHFFFAOYSA-N
XLogP1.52
TPSA87.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.52
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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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The IUPAC name of 7-(4-methoxyphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine (CID 139235070) is 7-(4-methoxyphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine.
What is the SMILES notation for 7-(4-methoxyphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The canonical SMILES for 7-(4-methoxyphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine is COc1ccc(-c2ccc3nc(N)n[n+]([O-])c3c2)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The InChIKey is XNAQNWPXIXOHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-20-11-5-2-9(3-6-11)10-4-7-12-13(8-10)18(19)17-14(15)16-12/h2-8H,1H3,(H2,15,16,17).
What are the key properties of 7-(4-methoxyphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
7-(4-methoxyphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine has a molecular weight of 268.28 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine is sourced from PubChem (CID 139235070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).