5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium

C13H12N3O+ — CID 21342685

IUPAC5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium
SMILESCc1cccc2c1OC[N+](c1ccccn1)=N2
InChIInChI=1S/C13H12N3O/c1-10-5-4-6-11-13(10)17-9-16(15-11)12-7-2-3-8-14-12/h2-8H,9H2,1H3/q+1
InChIKeyRBUPZHYAXUPMEP-UHFFFAOYSA-N
MW226.26 g/mol
LogP3.17
Rot. Bonds1

About 5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium

5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium (PubChem CID 21342685) has the molecular formula C13H12N3O+ and a molecular weight of 226.26 g/mol. Its IUPAC name is 5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium.

Molecular Properties

Compound Name5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium
PubChem CID21342685
Molecular FormulaC13H12N3O+
Molecular Weight226.26 g/mol
Exact Mass226.10
IUPAC Name5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium
SMILESCc1cccc2c1OC[N+](c1ccccn1)=N2
InChIInChI=1S/C13H12N3O/c1-10-5-4-6-11-13(10)17-9-16(15-11)12-7-2-3-8-14-12/h2-8H,9H2,1H3/q+1
InChIKeyRBUPZHYAXUPMEP-UHFFFAOYSA-N
XLogP3.17
TPSA37.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium?
The IUPAC name of 5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium (CID 21342685) is 5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium.
What is the SMILES notation for 5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium?
The canonical SMILES for 5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium is Cc1cccc2c1OC[N+](c1ccccn1)=N2.
What is the InChIKey of 5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium?
The InChIKey is RBUPZHYAXUPMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N3O/c1-10-5-4-6-11-13(10)17-9-16(15-11)12-7-2-3-8-14-12/h2-8H,9H2,1H3/q+1.
What are the key properties of 5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium?
5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium has a molecular weight of 226.26 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium is sourced from PubChem (CID 21342685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).