3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile

C11H13N3O2S2 — CID 150175839

IUPAC3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
SMILESCN1C(=O)C23CC(C)(C#N)CN2C(=O)C1(C)SS3
InChIInChI=1S/C11H13N3O2S2/c1-9(5-12)4-11-8(16)13(3)10(2,17-18-11)7(15)14(11)6-9/h4,6H2,1-3H3
InChIKeyFKJYRGDAJRRBAX-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.03
Rot. Bonds

About 3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile

3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile (PubChem CID 150175839) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is 3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile.

Molecular Properties

Compound Name3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
PubChem CID150175839
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Name3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
SMILESCN1C(=O)C23CC(C)(C#N)CN2C(=O)C1(C)SS3
InChIInChI=1S/C11H13N3O2S2/c1-9(5-12)4-11-8(16)13(3)10(2,17-18-11)7(15)14(11)6-9/h4,6H2,1-3H3
InChIKeyFKJYRGDAJRRBAX-UHFFFAOYSA-N
XLogP1.03
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The IUPAC name of 3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile (CID 150175839) is 3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile.
What is the SMILES notation for 3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The canonical SMILES for 3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile is CN1C(=O)C23CC(C)(C#N)CN2C(=O)C1(C)SS3.
What is the InChIKey of 3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The InChIKey is FKJYRGDAJRRBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-9(5-12)4-11-8(16)13(3)10(2,17-18-11)7(15)14(11)6-9/h4,6H2,1-3H3.
What are the key properties of 3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile has a molecular weight of 283.38 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile is sourced from PubChem (CID 150175839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).