6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C9H11N3O3S — CID 12921368

IUPAC6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCN1C(=O)Nc2cc(CN)ccc2S1(=O)=O
InChIInChI=1S/C9H11N3O3S/c1-12-9(13)11-7-4-6(5-10)2-3-8(7)16(12,14)15/h2-4H,5,10H2,1H3,(H,11,13)
InChIKeyBOBMRTDLMSBDKR-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.31
Rot. Bonds1

About 6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 12921368) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID12921368
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCN1C(=O)Nc2cc(CN)ccc2S1(=O)=O
InChIInChI=1S/C9H11N3O3S/c1-12-9(13)11-7-4-6(5-10)2-3-8(7)16(12,14)15/h2-4H,5,10H2,1H3,(H,11,13)
InChIKeyBOBMRTDLMSBDKR-UHFFFAOYSA-N
XLogP0.31
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 12921368) is 6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is CN1C(=O)Nc2cc(CN)ccc2S1(=O)=O.
What is the InChIKey of 6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is BOBMRTDLMSBDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-12-9(13)11-7-4-6(5-10)2-3-8(7)16(12,14)15/h2-4H,5,10H2,1H3,(H,11,13).
What are the key properties of 6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 241.27 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 12921368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).