[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide

C10H13Br2Cl3HgN2O3S — CID 70521973

IUPAC[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide
SMILESBr.C=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(N)C1S[Hg]Br
InChIInChI=1S/C10H13Cl3N2O3S.2BrH.Hg/c1-4(2)6(9(17)18-3-10(11,12)13)15-7(16)5(14)8(15)19;;;/h5-6,8,19H,1,3,14H2,2H3;2*1H;/q;;;+2/p-2
InChIKeyHICKUCFCWBYWAD-UHFFFAOYSA-L
MW708.05 g/mol
LogP2.96
Rot. Bonds6

About [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide

[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide (PubChem CID 70521973) has the molecular formula C10H13Br2Cl3HgN2O3S and a molecular weight of 708.05 g/mol. Its IUPAC name is [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide.

Molecular Properties

Compound Name[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide
PubChem CID70521973
Molecular FormulaC10H13Br2Cl3HgN2O3S
Molecular Weight708.05 g/mol
Exact Mass705.78
IUPAC Name[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide
SMILESBr.C=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(N)C1S[Hg]Br
InChIInChI=1S/C10H13Cl3N2O3S.2BrH.Hg/c1-4(2)6(9(17)18-3-10(11,12)13)15-7(16)5(14)8(15)19;;;/h5-6,8,19H,1,3,14H2,2H3;2*1H;/q;;;+2/p-2
InChIKeyHICKUCFCWBYWAD-UHFFFAOYSA-L
XLogP2.96
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.05
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide?
The IUPAC name of [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide (CID 70521973) is [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide.
What is the SMILES notation for [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide?
The canonical SMILES for [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide is Br.C=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(N)C1S[Hg]Br.
What is the InChIKey of [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide?
The InChIKey is HICKUCFCWBYWAD-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H13Cl3N2O3S.2BrH.Hg/c1-4(2)6(9(17)18-3-10(11,12)13)15-7(16)5(14)8(15)19;;;/h5-6,8,19H,1,3,14H2,2H3;2*1H;/q;;;+2/p-2.
What are the key properties of [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide?
[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide has a molecular weight of 708.05 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanyl-bromomercury;hydrobromide is sourced from PubChem (CID 70521973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).