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

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Related Compounds

5-hydroxy-2-methyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonitrile
CID 134342939
5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile
CID 147489916
3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile
CID 3519416
cis-(1S,2S)-2-methylcyclopropane-1-carbonitrile
CID 58392287
2,3-dimethylcyclobutane-1-carbonitrile
CID 123673485
2,3-dimethylbicyclo[2.1.0]pentane
CID 91187762
(2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane
CID 163604694
cyclohexane-1,2,3,4-tetracarbonitrile
CID 87163155
(1R,2S)-4-methylbicyclo[4.1.0]heptane-2-carbonitrile
CID 167531480
3,5-diethylcyclopentane-1,2-dicarbonitrile
CID 170203759
(5R)-2-amino-3,4,5-trimethylcyclohexane-1-carbonitrile
CID 137427555
bicyclo[3.3.1]nonane-9-carbonitrile
CID 84649346

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).