bis(2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid);zinc

C18H18N2O8Zn — CID 158399295

IUPACbis(2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid);zinc
SMILESC=C(CN1C(=O)C=C(C)C1=O)C(=O)O.C=C(CN1C(=O)C=C(C)C1=O)C(=O)O.[Zn]
InChIInChI=1S/2C9H9NO4.Zn/c2*1-5-3-7(11)10(8(5)12)4-6(2)9(13)14;/h2*3H,2,4H2,1H3,(H,13,14);
InChIKeyGXXDQURSXVOJKC-UHFFFAOYSA-N
MW455.74 g/mol
LogP-0.12
Rot. Bonds6

About bis(2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid);zinc

bis(2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid);zinc (PubChem CID 158399295) has the molecular formula C18H18N2O8Zn and a molecular weight of 455.74 g/mol. Its IUPAC name is bis(2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid);zinc.

Molecular Properties

Compound Namebis(2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid);zinc
PubChem CID158399295
Molecular FormulaC18H18N2O8Zn
Molecular Weight455.74 g/mol
Exact Mass454.04
IUPAC Namebis(2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid);zinc
SMILESC=C(CN1C(=O)C=C(C)C1=O)C(=O)O.C=C(CN1C(=O)C=C(C)C1=O)C(=O)O.[Zn]
InChIInChI=1S/2C9H9NO4.Zn/c2*1-5-3-7(11)10(8(5)12)4-6(2)9(13)14;/h2*3H,2,4H2,1H3,(H,13,14);
InChIKeyGXXDQURSXVOJKC-UHFFFAOYSA-N
XLogP-0.12
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.74
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)methyl]prop-2-enoic acid);zinc?
The IUPAC name of bis(2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid);zinc (CID 158399295) is bis(2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid);zinc.
What is the SMILES notation for bis(2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid);zinc?
The canonical SMILES for bis(2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid);zinc is C=C(CN1C(=O)C=C(C)C1=O)C(=O)O.C=C(CN1C(=O)C=C(C)C1=O)C(=O)O.[Zn].
What is the InChIKey of bis(2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid);zinc?
The InChIKey is GXXDQURSXVOJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9NO4.Zn/c2*1-5-3-7(11)10(8(5)12)4-6(2)9(13)14;/h2*3H,2,4H2,1H3,(H,13,14);.
What are the key properties of bis(2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid);zinc?
bis(2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid);zinc has a molecular weight of 455.74 g/mol, XLogP of -0.12, 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)methyl]prop-2-enoic acid);zinc is sourced from PubChem (CID 158399295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).