zinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one

C5H5NO2Zn — CID 173464970

IUPACzinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one
SMILESCN([C-]=O)C=C[C-]=O.[Zn+2]
InChIInChI=1S/C5H5NO2.Zn/c1-6(5-8)3-2-4-7;/h2-3H,1H3;/q-2;+2
InChIKeyBVKZTIINJZUJLC-UHFFFAOYSA-N
MW176.49 g/mol
LogP-0.39
Rot. Bonds3

About zinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one

zinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one (PubChem CID 173464970) has the molecular formula C5H5NO2Zn and a molecular weight of 176.49 g/mol. Its IUPAC name is zinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one.

Molecular Properties

Compound Namezinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one
PubChem CID173464970
Molecular FormulaC5H5NO2Zn
Molecular Weight176.49 g/mol
Exact Mass174.96
IUPAC Namezinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one
SMILESCN([C-]=O)C=C[C-]=O.[Zn+2]
InChIInChI=1S/C5H5NO2.Zn/c1-6(5-8)3-2-4-7;/h2-3H,1H3;/q-2;+2
InChIKeyBVKZTIINJZUJLC-UHFFFAOYSA-N
XLogP-0.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.49
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze zinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one 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 zinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one?
The IUPAC name of zinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one (CID 173464970) is zinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one.
What is the SMILES notation for zinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one?
The canonical SMILES for zinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one is CN([C-]=O)C=C[C-]=O.[Zn+2].
What is the InChIKey of zinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one?
The InChIKey is BVKZTIINJZUJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2.Zn/c1-6(5-8)3-2-4-7;/h2-3H,1H3;/q-2;+2.
What are the key properties of zinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one?
zinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one has a molecular weight of 176.49 g/mol, XLogP of -0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3-[methyl(oxomethyl)amino]prop-2-en-1-one is sourced from PubChem (CID 173464970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).