bis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc

C18H22N2O8Zn — CID 160906836

IUPACbis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc
SMILESCCC(C(=O)O)N1C(=O)C=C(C)C1=O.CCC(C(=O)O)N1C(=O)C=C(C)C1=O.[Zn]
InChIInChI=1S/2C9H11NO4.Zn/c2*1-3-6(9(13)14)10-7(11)4-5(2)8(10)12;/h2*4,6H,3H2,1-2H3,(H,13,14);
InChIKeySQGISAZEBIESBN-UHFFFAOYSA-N
MW459.77 g/mol
LogP0.33
Rot. Bonds6

About bis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc

bis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc (PubChem CID 160906836) has the molecular formula C18H22N2O8Zn and a molecular weight of 459.77 g/mol. Its IUPAC name is bis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc.

Molecular Properties

Compound Namebis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc
PubChem CID160906836
Molecular FormulaC18H22N2O8Zn
Molecular Weight459.77 g/mol
Exact Mass458.07
IUPAC Namebis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc
SMILESCCC(C(=O)O)N1C(=O)C=C(C)C1=O.CCC(C(=O)O)N1C(=O)C=C(C)C1=O.[Zn]
InChIInChI=1S/2C9H11NO4.Zn/c2*1-3-6(9(13)14)10-7(11)4-5(2)8(10)12;/h2*4,6H,3H2,1-2H3,(H,13,14);
InChIKeySQGISAZEBIESBN-UHFFFAOYSA-N
XLogP0.33
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.77
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc?
The IUPAC name of bis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc (CID 160906836) is bis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc.
What is the SMILES notation for bis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc?
The canonical SMILES for bis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc is CCC(C(=O)O)N1C(=O)C=C(C)C1=O.CCC(C(=O)O)N1C(=O)C=C(C)C1=O.[Zn].
What is the InChIKey of bis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc?
The InChIKey is SQGISAZEBIESBN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11NO4.Zn/c2*1-3-6(9(13)14)10-7(11)4-5(2)8(10)12;/h2*4,6H,3H2,1-2H3,(H,13,14);.
What are the key properties of bis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc?
bis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc has a molecular weight of 459.77 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc is sourced from PubChem (CID 160906836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).