bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc

C18H22N2O8Zn — CID 162212928

IUPACbis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc
SMILESCC1=CC(=O)N(CCCC(=O)O)C1=O.CC1=CC(=O)N(CCCC(=O)O)C1=O.[Zn]
InChIInChI=1S/2C9H11NO4.Zn/c2*1-6-5-7(11)10(9(6)14)4-2-3-8(12)13;/h2*5H,2-4H2,1H3,(H,12,13);
InChIKeyZTCAJEMMMNDWHW-UHFFFAOYSA-N
MW459.77 g/mol
LogP0.33
Rot. Bonds8

About bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc

bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc (PubChem CID 162212928) has the molecular formula C18H22N2O8Zn and a molecular weight of 459.77 g/mol. Its IUPAC name is bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc.

Molecular Properties

Compound Namebis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc
PubChem CID162212928
Molecular FormulaC18H22N2O8Zn
Molecular Weight459.77 g/mol
Exact Mass458.07
IUPAC Namebis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc
SMILESCC1=CC(=O)N(CCCC(=O)O)C1=O.CC1=CC(=O)N(CCCC(=O)O)C1=O.[Zn]
InChIInChI=1S/2C9H11NO4.Zn/c2*1-6-5-7(11)10(9(6)14)4-2-3-8(12)13;/h2*5H,2-4H2,1H3,(H,12,13);
InChIKeyZTCAJEMMMNDWHW-UHFFFAOYSA-N
XLogP0.33
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
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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Related Compounds

4-(3-Methyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 24873638
Bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);ZINC
CID 67592345
3,3-Dimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 141804615
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 157083856
CID 157679945
CID 157679945
Bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);ZINC
CID 157985174
Bis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);ZINC
CID 158383757
Bis(2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid);ZINC
CID 158399295
Methanol;methyl 4-(2,5-dioxopyrrol-1-yl)butanoate;1-propylpyrrole-2,5-dione
CID 158709279
Bis(2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);ZINC
CID 160906836
Bis(5-(3-methyl-2,5-dioxopyrrol-1-yl)pentanoic acid);ZINC
CID 161307776
4-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 169683107

Frequently Asked Questions

What is the IUPAC name of bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc?
The IUPAC name of bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc (CID 162212928) is bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc.
What is the SMILES notation for bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc?
The canonical SMILES for bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc is CC1=CC(=O)N(CCCC(=O)O)C1=O.CC1=CC(=O)N(CCCC(=O)O)C1=O.[Zn].
What is the InChIKey of bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc?
The InChIKey is ZTCAJEMMMNDWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11NO4.Zn/c2*1-6-5-7(11)10(9(6)14)4-2-3-8(12)13;/h2*5H,2-4H2,1H3,(H,12,13);.
What are the key properties of bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc?
bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc has a molecular weight of 459.77 g/mol, XLogP of 0.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);zinc is sourced from PubChem (CID 162212928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).