2-(1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione

C13H10N2O3S — CID 54326142

IUPAC2-(1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)c1cccc2nnsc12
InChIInChI=1S/C13H10N2O3S/c16-9-5-2-6-10(17)11(9)12(18)7-3-1-4-8-13(7)19-15-14-8/h1,3-4,11H,2,5-6H2
InChIKeySVBPANAIBSDBRP-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.81
Rot. Bonds2

About 2-(1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione

2-(1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione (PubChem CID 54326142) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-(1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione
PubChem CID54326142
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name2-(1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)c1cccc2nnsc12
InChIInChI=1S/C13H10N2O3S/c16-9-5-2-6-10(17)11(9)12(18)7-3-1-4-8-13(7)19-15-14-8/h1,3-4,11H,2,5-6H2
InChIKeySVBPANAIBSDBRP-UHFFFAOYSA-N
XLogP1.81
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione (CID 54326142) is 2-(1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione is O=C1CCCC(=O)C1C(=O)c1cccc2nnsc12.
What is the InChIKey of 2-(1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione?
The InChIKey is SVBPANAIBSDBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-9-5-2-6-10(17)11(9)12(18)7-3-1-4-8-13(7)19-15-14-8/h1,3-4,11H,2,5-6H2.
What are the key properties of 2-(1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione?
2-(1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione has a molecular weight of 274.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione is sourced from PubChem (CID 54326142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).