2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

C11H13Cl2N3O4S — CID 16531555

IUPAC2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCC1(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)CCS(=O)(=O)C1
InChIInChI=1S/C11H13Cl2N3O4S/c1-11(2-3-21(19,20)6-11)15-8(17)5-16-10(18)9(13)7(12)4-14-16/h4H,2-3,5-6H2,1H3,(H,15,17)
InChIKeyKBFIIGIJOUODOV-UHFFFAOYSA-N
MW354.22 g/mol
LogP0.24
Rot. Bonds3

About 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 16531555) has the molecular formula C11H13Cl2N3O4S and a molecular weight of 354.22 g/mol. Its IUPAC name is 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
PubChem CID16531555
Molecular FormulaC11H13Cl2N3O4S
Molecular Weight354.22 g/mol
Exact Mass353.00
IUPAC Name2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCC1(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)CCS(=O)(=O)C1
InChIInChI=1S/C11H13Cl2N3O4S/c1-11(2-3-21(19,20)6-11)15-8(17)5-16-10(18)9(13)7(12)4-14-16/h4H,2-3,5-6H2,1H3,(H,15,17)
InChIKeyKBFIIGIJOUODOV-UHFFFAOYSA-N
XLogP0.24
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (CID 16531555) is 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is CC1(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)CCS(=O)(=O)C1.
What is the InChIKey of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is KBFIIGIJOUODOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3O4S/c1-11(2-3-21(19,20)6-11)15-8(17)5-16-10(18)9(13)7(12)4-14-16/h4H,2-3,5-6H2,1H3,(H,15,17).
What are the key properties of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 354.22 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 16531555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).