2-(1,2,3-benzothiadiazole-7-carbonyl)-5-methylcyclohexane-1,3-dione

C14H12N2O3S — CID 54295339

IUPAC2-(1,2,3-benzothiadiazole-7-carbonyl)-5-methylcyclohexane-1,3-dione
SMILESCC1CC(=O)C(C(=O)c2cccc3nnsc23)C(=O)C1
InChIInChI=1S/C14H12N2O3S/c1-7-5-10(17)12(11(18)6-7)13(19)8-3-2-4-9-14(8)20-16-15-9/h2-4,7,12H,5-6H2,1H3
InChIKeySAKCSLRIFVANAD-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.06
Rot. Bonds2

About 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-methylcyclohexane-1,3-dione

2-(1,2,3-benzothiadiazole-7-carbonyl)-5-methylcyclohexane-1,3-dione (PubChem CID 54295339) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(1,2,3-benzothiadiazole-7-carbonyl)-5-methylcyclohexane-1,3-dione
PubChem CID54295339
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name2-(1,2,3-benzothiadiazole-7-carbonyl)-5-methylcyclohexane-1,3-dione
SMILESCC1CC(=O)C(C(=O)c2cccc3nnsc23)C(=O)C1
InChIInChI=1S/C14H12N2O3S/c1-7-5-10(17)12(11(18)6-7)13(19)8-3-2-4-9-14(8)20-16-15-9/h2-4,7,12H,5-6H2,1H3
InChIKeySAKCSLRIFVANAD-UHFFFAOYSA-N
XLogP2.06
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.06
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)-5-methylcyclohexane-1,3-dione?
The IUPAC name of 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-methylcyclohexane-1,3-dione (CID 54295339) is 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-methylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-methylcyclohexane-1,3-dione?
The canonical SMILES for 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-methylcyclohexane-1,3-dione is CC1CC(=O)C(C(=O)c2cccc3nnsc23)C(=O)C1.
What is the InChIKey of 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-methylcyclohexane-1,3-dione?
The InChIKey is SAKCSLRIFVANAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-7-5-10(17)12(11(18)6-7)13(19)8-3-2-4-9-14(8)20-16-15-9/h2-4,7,12H,5-6H2,1H3.
What are the key properties of 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-methylcyclohexane-1,3-dione?
2-(1,2,3-benzothiadiazole-7-carbonyl)-5-methylcyclohexane-1,3-dione has a molecular weight of 288.33 g/mol, XLogP of 2.06, 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)-5-methylcyclohexane-1,3-dione is sourced from PubChem (CID 54295339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).