2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C11H10N2O3S — CID 71977219

IUPAC2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCC#CCN1C(=O)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C11H10N2O3S/c1-2-3-8-13-11(14)12-9-6-4-5-7-10(9)17(13,15)16/h4-7H,8H2,1H3,(H,12,14)
InChIKeyJCJSOOOIGNDGLK-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.25
Rot. Bonds1

About 2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 71977219) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID71977219
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCC#CCN1C(=O)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C11H10N2O3S/c1-2-3-8-13-11(14)12-9-6-4-5-7-10(9)17(13,15)16/h4-7H,8H2,1H3,(H,12,14)
InChIKeyJCJSOOOIGNDGLK-UHFFFAOYSA-N
XLogP1.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 71977219) is 2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is CC#CCN1C(=O)Nc2ccccc2S1(=O)=O.
What is the InChIKey of 2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is JCJSOOOIGNDGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-2-3-8-13-11(14)12-9-6-4-5-7-10(9)17(13,15)16/h4-7H,8H2,1H3,(H,12,14).
What are the key properties of 2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 250.28 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 71977219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).