ethane;3-methyl-4-methylidene-1-oxido-1,2,4-benzotriazin-4-ium

C13H21N3O — CID 90992574

IUPACethane;3-methyl-4-methylidene-1-oxido-1,2,4-benzotriazin-4-ium
SMILESC=[N+]1C(C)=NN([O-])c2ccccc21.CC.CC
InChIInChI=1S/C9H9N3O.2C2H6/c1-7-10-12(13)9-6-4-3-5-8(9)11(7)2;2*1-2/h3-6H,2H2,1H3;2*1-2H3
InChIKeyQUOHKYOHMZMDBY-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.73
Rot. Bonds

About ethane;3-methyl-4-methylidene-1-oxido-1,2,4-benzotriazin-4-ium

ethane;3-methyl-4-methylidene-1-oxido-1,2,4-benzotriazin-4-ium (PubChem CID 90992574) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is ethane;3-methyl-4-methylidene-1-oxido-1,2,4-benzotriazin-4-ium.

Molecular Properties

Compound Nameethane;3-methyl-4-methylidene-1-oxido-1,2,4-benzotriazin-4-ium
PubChem CID90992574
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Nameethane;3-methyl-4-methylidene-1-oxido-1,2,4-benzotriazin-4-ium
SMILESC=[N+]1C(C)=NN([O-])c2ccccc21.CC.CC
InChIInChI=1S/C9H9N3O.2C2H6/c1-7-10-12(13)9-6-4-3-5-8(9)11(7)2;2*1-2/h3-6H,2H2,1H3;2*1-2H3
InChIKeyQUOHKYOHMZMDBY-UHFFFAOYSA-N
XLogP3.73
TPSA41.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.73
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 ethane;3-methyl-4-methylidene-1-oxido-1,2,4-benzotriazin-4-ium?
The IUPAC name of ethane;3-methyl-4-methylidene-1-oxido-1,2,4-benzotriazin-4-ium (CID 90992574) is ethane;3-methyl-4-methylidene-1-oxido-1,2,4-benzotriazin-4-ium.
What is the SMILES notation for ethane;3-methyl-4-methylidene-1-oxido-1,2,4-benzotriazin-4-ium?
The canonical SMILES for ethane;3-methyl-4-methylidene-1-oxido-1,2,4-benzotriazin-4-ium is C=[N+]1C(C)=NN([O-])c2ccccc21.CC.CC.
What is the InChIKey of ethane;3-methyl-4-methylidene-1-oxido-1,2,4-benzotriazin-4-ium?
The InChIKey is QUOHKYOHMZMDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O.2C2H6/c1-7-10-12(13)9-6-4-3-5-8(9)11(7)2;2*1-2/h3-6H,2H2,1H3;2*1-2H3.
What are the key properties of ethane;3-methyl-4-methylidene-1-oxido-1,2,4-benzotriazin-4-ium?
ethane;3-methyl-4-methylidene-1-oxido-1,2,4-benzotriazin-4-ium has a molecular weight of 235.33 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-4-methylidene-1-oxido-1,2,4-benzotriazin-4-ium is sourced from PubChem (CID 90992574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).