7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium

C11H13N3O3 — CID 21388242

IUPAC7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium
SMILESCOc1ccc2nc(OC(C)C)n[n+]([O-])c2c1
InChIInChI=1S/C11H13N3O3/c1-7(2)17-11-12-9-5-4-8(16-3)6-10(9)14(15)13-11/h4-7H,1-3H3
InChIKeyDJLBEUPXHGNUCZ-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.06
Rot. Bonds3

About 7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium

7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium (PubChem CID 21388242) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium.

Molecular Properties

Compound Name7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium
PubChem CID21388242
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium
SMILESCOc1ccc2nc(OC(C)C)n[n+]([O-])c2c1
InChIInChI=1S/C11H13N3O3/c1-7(2)17-11-12-9-5-4-8(16-3)6-10(9)14(15)13-11/h4-7H,1-3H3
InChIKeyDJLBEUPXHGNUCZ-UHFFFAOYSA-N
XLogP1.06
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
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-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium?
The IUPAC name of 7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium (CID 21388242) is 7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium.
What is the SMILES notation for 7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium?
The canonical SMILES for 7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium is COc1ccc2nc(OC(C)C)n[n+]([O-])c2c1.
What is the InChIKey of 7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium?
The InChIKey is DJLBEUPXHGNUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-7(2)17-11-12-9-5-4-8(16-3)6-10(9)14(15)13-11/h4-7H,1-3H3.
What are the key properties of 7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium?
7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium has a molecular weight of 235.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium is sourced from PubChem (CID 21388242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).