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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Related Compounds

CID 13385828
CID 13385828
CID 135433836
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CID 135502643
CID 135502643
CID 136030698
CID 136030698
CID 136030772
CID 136030772
CID 136169106
CID 136169106
CID 135800236
CID 135800236
CID 135454775
CID 135454775
CID 135489116
CID 135489116
CID 136030620
CID 136030620
CID 135533208
CID 135533208
CID 135624029
CID 135624029

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).