N-(hydroxymethyl)-3-oxopent-4-enamide

C6H9NO3 — CID 20517920

IUPACN-(hydroxymethyl)-3-oxopent-4-enamide
SMILESC=CC(=O)CC(=O)NCO
InChIInChI=1S/C6H9NO3/c1-2-5(9)3-6(10)7-4-8/h2,8H,1,3-4H2,(H,7,10)
InChIKeyXZDKBBSVKBQWNX-UHFFFAOYSA-N
MW143.14 g/mol
LogP-0.80
Rot. Bonds4

About N-(hydroxymethyl)-3-oxopent-4-enamide

N-(hydroxymethyl)-3-oxopent-4-enamide (PubChem CID 20517920) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is N-(hydroxymethyl)-3-oxopent-4-enamide.

Molecular Properties

Compound NameN-(hydroxymethyl)-3-oxopent-4-enamide
PubChem CID20517920
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC NameN-(hydroxymethyl)-3-oxopent-4-enamide
SMILESC=CC(=O)CC(=O)NCO
InChIInChI=1S/C6H9NO3/c1-2-5(9)3-6(10)7-4-8/h2,8H,1,3-4H2,(H,7,10)
InChIKeyXZDKBBSVKBQWNX-UHFFFAOYSA-N
XLogP-0.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(hydroxymethyl)-3-oxopent-4-enamide?
The IUPAC name of N-(hydroxymethyl)-3-oxopent-4-enamide (CID 20517920) is N-(hydroxymethyl)-3-oxopent-4-enamide.
What is the SMILES notation for N-(hydroxymethyl)-3-oxopent-4-enamide?
The canonical SMILES for N-(hydroxymethyl)-3-oxopent-4-enamide is C=CC(=O)CC(=O)NCO.
What is the InChIKey of N-(hydroxymethyl)-3-oxopent-4-enamide?
The InChIKey is XZDKBBSVKBQWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-2-5(9)3-6(10)7-4-8/h2,8H,1,3-4H2,(H,7,10).
What are the key properties of N-(hydroxymethyl)-3-oxopent-4-enamide?
N-(hydroxymethyl)-3-oxopent-4-enamide has a molecular weight of 143.14 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethyl)-3-oxopent-4-enamide is sourced from PubChem (CID 20517920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).