2-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile

C9H11NO3S — CID 59215509

IUPAC2-methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile
SMILESCC1C2CC3C1OS(=O)(=O)C3(C2)C#N
InChIInChI=1S/C9H11NO3S/c1-5-6-2-7-8(5)13-14(11,12)9(7,3-6)4-10/h5-8H,2-3H2,1H3
InChIKeyGUWMHBJIKIMLQZ-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.70
Rot. Bonds

About 2-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile

2-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile (PubChem CID 59215509) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile.

Molecular Properties

Compound Name2-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile
PubChem CID59215509
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile
SMILESCC1C2CC3C1OS(=O)(=O)C3(C2)C#N
InChIInChI=1S/C9H11NO3S/c1-5-6-2-7-8(5)13-14(11,12)9(7,3-6)4-10/h5-8H,2-3H2,1H3
InChIKeyGUWMHBJIKIMLQZ-UHFFFAOYSA-N
XLogP0.70
TPSA75.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity442

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The IUPAC name of 2-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile (CID 59215509) is 2-methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile.
What is the SMILES notation for 2-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The canonical SMILES for 2-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile is CC1C2CC3C1OS(=O)(=O)C3(C2)C#N.
What is the InChIKey of 2-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The InChIKey is GUWMHBJIKIMLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-5-6-2-7-8(5)13-14(11,12)9(7,3-6)4-10/h5-8H,2-3H2,1H3.
What are the key properties of 2-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
2-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile has a molecular weight of 213.26 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Methyl-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile is sourced from PubChem (CID 59215509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).