2-(4-fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione

C13H9FN2O3S — CID 54539427

IUPAC2-(4-fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)c1ccc(F)c2nnsc12
InChIInChI=1S/C13H9FN2O3S/c14-7-5-4-6(13-11(7)15-16-20-13)12(19)10-8(17)2-1-3-9(10)18/h4-5,10H,1-3H2
InChIKeyZCBYKRXKOFMLIP-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.95
Rot. Bonds2

About 2-(4-fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione

2-(4-fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione (PubChem CID 54539427) has the molecular formula C13H9FN2O3S and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-(4-fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(4-fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione
PubChem CID54539427
Molecular FormulaC13H9FN2O3S
Molecular Weight292.29 g/mol
Exact Mass292.03
IUPAC Name2-(4-fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)c1ccc(F)c2nnsc12
InChIInChI=1S/C13H9FN2O3S/c14-7-5-4-6(13-11(7)15-16-20-13)12(19)10-8(17)2-1-3-9(10)18/h4-5,10H,1-3H2
InChIKeyZCBYKRXKOFMLIP-UHFFFAOYSA-N
XLogP1.95
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.95
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-(4-fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(4-fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione (CID 54539427) is 2-(4-fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(4-fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(4-fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione is O=C1CCCC(=O)C1C(=O)c1ccc(F)c2nnsc12.
What is the InChIKey of 2-(4-fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione?
The InChIKey is ZCBYKRXKOFMLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O3S/c14-7-5-4-6(13-11(7)15-16-20-13)12(19)10-8(17)2-1-3-9(10)18/h4-5,10H,1-3H2.
What are the key properties of 2-(4-fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione?
2-(4-fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione has a molecular weight of 292.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione is sourced from PubChem (CID 54539427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).