N,N-diethyl-4-oxobut-2-enamide

C8H13NO2 — CID 174345394

IUPACN,N-diethyl-4-oxobut-2-enamide
SMILESCCN(CC)C(=O)C=CC=O
InChIInChI=1S/C8H13NO2/c1-3-9(4-2)8(11)6-5-7-10/h5-7H,3-4H2,1-2H3
InChIKeyJYQIKHSRZLOLDG-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.61
Rot. Bonds4

About N,N-diethyl-4-oxobut-2-enamide

N,N-diethyl-4-oxobut-2-enamide (PubChem CID 174345394) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is N,N-diethyl-4-oxobut-2-enamide.

Molecular Properties

Compound NameN,N-diethyl-4-oxobut-2-enamide
PubChem CID174345394
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC NameN,N-diethyl-4-oxobut-2-enamide
SMILESCCN(CC)C(=O)C=CC=O
InChIInChI=1S/C8H13NO2/c1-3-9(4-2)8(11)6-5-7-10/h5-7H,3-4H2,1-2H3
InChIKeyJYQIKHSRZLOLDG-UHFFFAOYSA-N
XLogP0.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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,N-diethyl-4-oxobut-2-enamide?
The IUPAC name of N,N-diethyl-4-oxobut-2-enamide (CID 174345394) is N,N-diethyl-4-oxobut-2-enamide.
What is the SMILES notation for N,N-diethyl-4-oxobut-2-enamide?
The canonical SMILES for N,N-diethyl-4-oxobut-2-enamide is CCN(CC)C(=O)C=CC=O.
What is the InChIKey of N,N-diethyl-4-oxobut-2-enamide?
The InChIKey is JYQIKHSRZLOLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-9(4-2)8(11)6-5-7-10/h5-7H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-4-oxobut-2-enamide?
N,N-diethyl-4-oxobut-2-enamide has a molecular weight of 155.20 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-oxobut-2-enamide is sourced from PubChem (CID 174345394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).