N-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

C14H12N4O3 — CID 135433836

IUPACN-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCOc1ccc(Nc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1
InChIInChI=1S/C14H12N4O3/c1-21-11-8-6-10(7-9-11)15-14-16-18(20)13-5-3-2-4-12(13)17(14)19/h2-9H,1H3,(H,15,16)
InChIKeyPDGGIKISRFLNDJ-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.25
Rot. Bonds3

About N-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

N-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 135433836) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID135433836
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC NameN-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCOc1ccc(Nc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1
InChIInChI=1S/C14H12N4O3/c1-21-11-8-6-10(7-9-11)15-14-16-18(20)13-5-3-2-4-12(13)17(14)19/h2-9H,1H3,(H,15,16)
InChIKeyPDGGIKISRFLNDJ-UHFFFAOYSA-N
XLogP1.25
TPSA88.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.25
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 N-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of N-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (CID 135433836) is N-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for N-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is COc1ccc(Nc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is PDGGIKISRFLNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-21-11-8-6-10(7-9-11)15-14-16-18(20)13-5-3-2-4-12(13)17(14)19/h2-9H,1H3,(H,15,16).
What are the key properties of N-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
N-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 284.28 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 135433836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).