ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide

C9H15NO4 — CID 88658640

IUPACethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide
SMILESC=CC(=O)NCO.C=CC(=O)OCC
InChIInChI=1S/C5H8O2.C4H7NO2/c1-3-5(6)7-4-2;1-2-4(7)5-3-6/h3H,1,4H2,2H3;2,6H,1,3H2,(H,5,7)
InChIKeyANEOGZMYAZNKIZ-UHFFFAOYSA-N
MW201.22 g/mol
LogP-0.03
Rot. Bonds4

About ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide

ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide (PubChem CID 88658640) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide.

Molecular Properties

Compound Nameethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide
PubChem CID88658640
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide
SMILESC=CC(=O)NCO.C=CC(=O)OCC
InChIInChI=1S/C5H8O2.C4H7NO2/c1-3-5(6)7-4-2;1-2-4(7)5-3-6/h3H,1,4H2,2H3;2,6H,1,3H2,(H,5,7)
InChIKeyANEOGZMYAZNKIZ-UHFFFAOYSA-N
XLogP-0.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide 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 ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide?
The IUPAC name of ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide (CID 88658640) is ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide.
What is the SMILES notation for ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide?
The canonical SMILES for ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide is C=CC(=O)NCO.C=CC(=O)OCC.
What is the InChIKey of ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide?
The InChIKey is ANEOGZMYAZNKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H7NO2/c1-3-5(6)7-4-2;1-2-4(7)5-3-6/h3H,1,4H2,2H3;2,6H,1,3H2,(H,5,7).
What are the key properties of ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide?
ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide has a molecular weight of 201.22 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide is sourced from PubChem (CID 88658640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).