2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one

C7H4N2O5S2 — CID 141013282

IUPAC2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one
SMILESO=C1c2c3cccc2S(=O)(=O)N1S(=O)(=O)N3
InChIInChI=1S/C7H4N2O5S2/c10-7-6-4-2-1-3-5(6)15(11,12)9(7)16(13,14)8-4/h1-3,8H
InChIKeyAIUQEAURYMORKQ-UHFFFAOYSA-N
MW260.25 g/mol
LogP-0.50
Rot. Bonds

About 2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one

2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one (PubChem CID 141013282) has the molecular formula C7H4N2O5S2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one.

Molecular Properties

Compound Name2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one
PubChem CID141013282
Molecular FormulaC7H4N2O5S2
Molecular Weight260.25 g/mol
Exact Mass259.96
IUPAC Name2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one
SMILESO=C1c2c3cccc2S(=O)(=O)N1S(=O)(=O)N3
InChIInChI=1S/C7H4N2O5S2/c10-7-6-4-2-1-3-5(6)15(11,12)9(7)16(13,14)8-4/h1-3,8H
InChIKeyAIUQEAURYMORKQ-UHFFFAOYSA-N
XLogP-0.50
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one with MolForge

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Related Compounds

4-fluoro-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
CID 174810630
CID 67714775
CID 67714775
calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
CID 19955421
3,3,12,12-tetraoxo-2,4-dioxa-3λ6,12λ6-dithia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one
CID 140521011
2-methyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117003884
potassium;2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;hydride
CID 173283620
4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
CID 117003940
1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane
CID 123564256
2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 71436364
2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 70046454
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
2-tert-butyl-4-(methylamino)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117003893

Frequently Asked Questions

What is the IUPAC name of 2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one?
The IUPAC name of 2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one (CID 141013282) is 2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one.
What is the SMILES notation for 2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one?
The canonical SMILES for 2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one is O=C1c2c3cccc2S(=O)(=O)N1S(=O)(=O)N3.
What is the InChIKey of 2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one?
The InChIKey is AIUQEAURYMORKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O5S2/c10-7-6-4-2-1-3-5(6)15(11,12)9(7)16(13,14)8-4/h1-3,8H.
What are the key properties of 2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one?
2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one has a molecular weight of 260.25 g/mol, XLogP of -0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,11,11-tetraoxo-2λ6,11λ6-dithia-1,3-diazatricyclo[6.2.1.04,9]undeca-4(9),5,7-trien-10-one is sourced from PubChem (CID 141013282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).