6-chloro-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one

C10H11ClN2O3S — CID 21317053

IUPAC6-chloro-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
SMILESCC(C)N1C(=O)c2cc(Cl)ccc2NS1(=O)=O
InChIInChI=1S/C10H11ClN2O3S/c1-6(2)13-10(14)8-5-7(11)3-4-9(8)12-17(13,15)16/h3-6,12H,1-2H3
InChIKeyKKCDFEQNOFTNBU-UHFFFAOYSA-N
MW274.73 g/mol
LogP1.86
Rot. Bonds1

About 6-chloro-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one

6-chloro-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one (PubChem CID 21317053) has the molecular formula C10H11ClN2O3S and a molecular weight of 274.73 g/mol. Its IUPAC name is 6-chloro-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one.

Molecular Properties

Compound Name6-chloro-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
PubChem CID21317053
Molecular FormulaC10H11ClN2O3S
Molecular Weight274.73 g/mol
Exact Mass274.02
IUPAC Name6-chloro-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
SMILESCC(C)N1C(=O)c2cc(Cl)ccc2NS1(=O)=O
InChIInChI=1S/C10H11ClN2O3S/c1-6(2)13-10(14)8-5-7(11)3-4-9(8)12-17(13,15)16/h3-6,12H,1-2H3
InChIKeyKKCDFEQNOFTNBU-UHFFFAOYSA-N
XLogP1.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one?
The IUPAC name of 6-chloro-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one (CID 21317053) is 6-chloro-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one.
What is the SMILES notation for 6-chloro-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one?
The canonical SMILES for 6-chloro-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one is CC(C)N1C(=O)c2cc(Cl)ccc2NS1(=O)=O.
What is the InChIKey of 6-chloro-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one?
The InChIKey is KKCDFEQNOFTNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3S/c1-6(2)13-10(14)8-5-7(11)3-4-9(8)12-17(13,15)16/h3-6,12H,1-2H3.
What are the key properties of 6-chloro-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one?
6-chloro-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one has a molecular weight of 274.73 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one is sourced from PubChem (CID 21317053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).