methyl 5-(4-bromophenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylate

C11H9BrN2O4S — CID 135316723

IUPACmethyl 5-(4-bromophenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylate
SMILESCOC(=O)C1=CC(c2ccc(Br)cc2)=NS(=O)(=O)N1
InChIInChI=1S/C11H9BrN2O4S/c1-18-11(15)10-6-9(13-19(16,17)14-10)7-2-4-8(12)5-3-7/h2-6,14H,1H3
InChIKeyGOLSBVOLUAITQN-UHFFFAOYSA-N
MW345.17 g/mol
LogP1.14
Rot. Bonds2

About methyl 5-(4-bromophenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylate

methyl 5-(4-bromophenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylate (PubChem CID 135316723) has the molecular formula C11H9BrN2O4S and a molecular weight of 345.17 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylate
PubChem CID135316723
Molecular FormulaC11H9BrN2O4S
Molecular Weight345.17 g/mol
Exact Mass343.95
IUPAC Namemethyl 5-(4-bromophenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylate
SMILESCOC(=O)C1=CC(c2ccc(Br)cc2)=NS(=O)(=O)N1
InChIInChI=1S/C11H9BrN2O4S/c1-18-11(15)10-6-9(13-19(16,17)14-10)7-2-4-8(12)5-3-7/h2-6,14H,1H3
InChIKeyGOLSBVOLUAITQN-UHFFFAOYSA-N
XLogP1.14
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylate?
The IUPAC name of methyl 5-(4-bromophenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylate (CID 135316723) is methyl 5-(4-bromophenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-bromophenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylate?
The canonical SMILES for methyl 5-(4-bromophenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylate is COC(=O)C1=CC(c2ccc(Br)cc2)=NS(=O)(=O)N1.
What is the InChIKey of methyl 5-(4-bromophenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylate?
The InChIKey is GOLSBVOLUAITQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4S/c1-18-11(15)10-6-9(13-19(16,17)14-10)7-2-4-8(12)5-3-7/h2-6,14H,1H3.
What are the key properties of methyl 5-(4-bromophenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylate?
methyl 5-(4-bromophenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylate has a molecular weight of 345.17 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromophenyl)-1,1-dioxo-2H-1,2,6-thiadiazine-3-carboxylate is sourced from PubChem (CID 135316723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).