9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile

C9H12N2O2S — CID 131965997

IUPAC9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile
SMILESCC1C2CC3C1NS(=O)(=O)C3C2C#N
InChIInChI=1S/C9H12N2O2S/c1-4-5-2-6-8(4)11-14(12,13)9(6)7(5)3-10/h4-9,11H,2H2,1H3
InChIKeyYBDHDGWKWCNVBQ-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.08
Rot. Bonds

About 9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile

9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile (PubChem CID 131965997) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile.

Molecular Properties

Compound Name9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile
PubChem CID131965997
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile
SMILESCC1C2CC3C1NS(=O)(=O)C3C2C#N
InChIInChI=1S/C9H12N2O2S/c1-4-5-2-6-8(4)11-14(12,13)9(6)7(5)3-10/h4-9,11H,2H2,1H3
InChIKeyYBDHDGWKWCNVBQ-UHFFFAOYSA-N
XLogP0.08
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile 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 9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile?
The IUPAC name of 9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile (CID 131965997) is 9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile.
What is the SMILES notation for 9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile?
The canonical SMILES for 9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile is CC1C2CC3C1NS(=O)(=O)C3C2C#N.
What is the InChIKey of 9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile?
The InChIKey is YBDHDGWKWCNVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-4-5-2-6-8(4)11-14(12,13)9(6)7(5)3-10/h4-9,11H,2H2,1H3.
What are the key properties of 9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile?
9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile has a molecular weight of 212.27 g/mol, XLogP of 0.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile is sourced from PubChem (CID 131965997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).