N-(hydroxymethyl)but-2-enamide

C5H9NO2 — CID 54208176

IUPACN-(hydroxymethyl)but-2-enamide
SMILESCC=CC(=O)NCO
InChIInChI=1S/C5H9NO2/c1-2-3-5(8)6-4-7/h2-3,7H,4H2,1H3,(H,6,8)
InChIKeyPUANAIYYEZIDDG-UHFFFAOYSA-N
MW115.13 g/mol
LogP-0.37
Rot. Bonds2

About N-(hydroxymethyl)but-2-enamide

N-(hydroxymethyl)but-2-enamide (PubChem CID 54208176) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is N-(hydroxymethyl)but-2-enamide.

Molecular Properties

Compound NameN-(hydroxymethyl)but-2-enamide
PubChem CID54208176
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC NameN-(hydroxymethyl)but-2-enamide
SMILESCC=CC(=O)NCO
InChIInChI=1S/C5H9NO2/c1-2-3-5(8)6-4-7/h2-3,7H,4H2,1H3,(H,6,8)
InChIKeyPUANAIYYEZIDDG-UHFFFAOYSA-N
XLogP-0.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)but-2-enamide?
The IUPAC name of N-(hydroxymethyl)but-2-enamide (CID 54208176) is N-(hydroxymethyl)but-2-enamide.
What is the SMILES notation for N-(hydroxymethyl)but-2-enamide?
The canonical SMILES for N-(hydroxymethyl)but-2-enamide is CC=CC(=O)NCO.
What is the InChIKey of N-(hydroxymethyl)but-2-enamide?
The InChIKey is PUANAIYYEZIDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-2-3-5(8)6-4-7/h2-3,7H,4H2,1H3,(H,6,8).
What are the key properties of N-(hydroxymethyl)but-2-enamide?
N-(hydroxymethyl)but-2-enamide has a molecular weight of 115.13 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethyl)but-2-enamide is sourced from PubChem (CID 54208176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).