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

C15H14N2O3S — CID 19793422

IUPAC2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)c2cccc3nnsc23)C(=O)C1
InChIInChI=1S/C15H14N2O3S/c1-15(2)6-10(18)12(11(19)7-15)13(20)8-4-3-5-9-14(8)21-17-16-9/h3-5,12H,6-7H2,1-2H3
InChIKeyQKLZTCGEZZBNHC-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.45
Rot. Bonds2

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

2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 19793422) has the molecular formula C15H14N2O3S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID19793422
Molecular FormulaC15H14N2O3S
Molecular Weight302.35 g/mol
Exact Mass302.07
IUPAC Name2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)c2cccc3nnsc23)C(=O)C1
InChIInChI=1S/C15H14N2O3S/c1-15(2)6-10(18)12(11(19)7-15)13(20)8-4-3-5-9-14(8)21-17-16-9/h3-5,12H,6-7H2,1-2H3
InChIKeyQKLZTCGEZZBNHC-UHFFFAOYSA-N
XLogP2.45
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.45
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)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione (CID 19793422) is 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(=O)c2cccc3nnsc23)C(=O)C1.
What is the InChIKey of 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is QKLZTCGEZZBNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-15(2)6-10(18)12(11(19)7-15)13(20)8-4-3-5-9-14(8)21-17-16-9/h3-5,12H,6-7H2,1-2H3.
What are the key properties of 2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione?
2-(1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 302.35 g/mol, XLogP of 2.45, 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)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 19793422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).