6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile

C11H10BrN3O3S — CID 21315258

IUPAC6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile
SMILESCC(C)N1C(=O)c2cc(Br)ccc2N(C#N)S1(=O)=O
InChIInChI=1S/C11H10BrN3O3S/c1-7(2)15-11(16)9-5-8(12)3-4-10(9)14(6-13)19(15,17)18/h3-5,7H,1-2H3
InChIKeyFVZOVJRIVCGXLX-UHFFFAOYSA-N
MW344.19 g/mol
LogP1.85
Rot. Bonds1

About 6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile

6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile (PubChem CID 21315258) has the molecular formula C11H10BrN3O3S and a molecular weight of 344.19 g/mol. Its IUPAC name is 6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile.

Molecular Properties

Compound Name6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile
PubChem CID21315258
Molecular FormulaC11H10BrN3O3S
Molecular Weight344.19 g/mol
Exact Mass342.96
IUPAC Name6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile
SMILESCC(C)N1C(=O)c2cc(Br)ccc2N(C#N)S1(=O)=O
InChIInChI=1S/C11H10BrN3O3S/c1-7(2)15-11(16)9-5-8(12)3-4-10(9)14(6-13)19(15,17)18/h3-5,7H,1-2H3
InChIKeyFVZOVJRIVCGXLX-UHFFFAOYSA-N
XLogP1.85
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
CID 139597486
5-bromo-2-(2,5-dioxopyrrol-1-yl)benzonitrile
CID 82708719
5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
CID 130352017
5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile
CID 82707967
6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
CID 146223582
5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile
CID 65255661
9-bromo-2-fluoro-6-methylbenzo[c][1,2]benzothiazine 5,5-dioxide
CID 177445095
4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile
CID 114901226
7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one
CID 84615707
5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione
CID 113484928
7-bromo-4-methyl-1-propan-2-yl-3H-quinoxalin-2-one
CID 117006371
1-(4-bromo-2-fluorophenyl)-5-methylpyridin-2-one
CID 141454449

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile?
The IUPAC name of 6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile (CID 21315258) is 6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile.
What is the SMILES notation for 6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile?
The canonical SMILES for 6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile is CC(C)N1C(=O)c2cc(Br)ccc2N(C#N)S1(=O)=O.
What is the InChIKey of 6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile?
The InChIKey is FVZOVJRIVCGXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3S/c1-7(2)15-11(16)9-5-8(12)3-4-10(9)14(6-13)19(15,17)18/h3-5,7H,1-2H3.
What are the key properties of 6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile?
6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile has a molecular weight of 344.19 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile is sourced from PubChem (CID 21315258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).