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

C10H11BrN2O3S — CID 139597486

IUPAC6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
SMILESCC(C)N1C(=O)c2cc(Br)ccc2NS1(=O)=O
InChIInChI=1S/C10H11BrN2O3S/c1-6(2)13-10(14)8-5-7(11)3-4-9(8)12-17(13,15)16/h3-6,12H,1-2H3
InChIKeyVNEABINRYOXHSK-UHFFFAOYSA-N
MW319.18 g/mol
LogP1.97
Rot. Bonds1

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

6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one (PubChem CID 139597486) has the molecular formula C10H11BrN2O3S and a molecular weight of 319.18 g/mol. Its IUPAC name is 6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one.

Molecular Properties

Compound Name6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
PubChem CID139597486
Molecular FormulaC10H11BrN2O3S
Molecular Weight319.18 g/mol
Exact Mass317.97
IUPAC Name6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
SMILESCC(C)N1C(=O)c2cc(Br)ccc2NS1(=O)=O
InChIInChI=1S/C10H11BrN2O3S/c1-6(2)13-10(14)8-5-7(11)3-4-9(8)12-17(13,15)16/h3-6,12H,1-2H3
InChIKeyVNEABINRYOXHSK-UHFFFAOYSA-N
XLogP1.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one with MolForge

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Launch Full Analysis

Related Compounds

CID 67714775
CID 67714775
potassium;2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;hydride
CID 173283620
2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one
CID 22768183
6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile
CID 21315258
8-ethyl-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
CID 22768196
5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
CID 130352017
6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
CID 146223582
1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117120815
5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 47155920
6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one
CID 146164774
5-bromo-1H-indole-2,3-dione;methane
CID 175094676
5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione
CID 113484928

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one?
The IUPAC name of 6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one (CID 139597486) is 6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one.
What is the SMILES notation for 6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one?
The canonical SMILES for 6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one is CC(C)N1C(=O)c2cc(Br)ccc2NS1(=O)=O.
What is the InChIKey of 6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one?
The InChIKey is VNEABINRYOXHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O3S/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-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one?
6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one has a molecular weight of 319.18 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one is sourced from PubChem (CID 139597486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).