(E)-N-(2-oxoethyl)but-2-enamide

C6H9NO2 — CID 87087415

IUPAC(E)-N-(2-oxoethyl)but-2-enamide
SMILESC/C=C/C(=O)NCC=O
InChIInChI=1S/C6H9NO2/c1-2-3-6(9)7-4-5-8/h2-3,5H,4H2,1H3,(H,7,9)/b3-2+
InChIKeyKBYHEDRLEYTVJG-NSCUHMNNSA-N
MW127.14 g/mol
LogP-0.12
Rot. Bonds3

About (E)-N-(2-oxoethyl)but-2-enamide

(E)-N-(2-oxoethyl)but-2-enamide (PubChem CID 87087415) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (E)-N-(2-oxoethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-oxoethyl)but-2-enamide
PubChem CID87087415
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(E)-N-(2-oxoethyl)but-2-enamide
SMILESC/C=C/C(=O)NCC=O
InChIInChI=1S/C6H9NO2/c1-2-3-6(9)7-4-5-8/h2-3,5H,4H2,1H3,(H,7,9)/b3-2+
InChIKeyKBYHEDRLEYTVJG-NSCUHMNNSA-N
XLogP-0.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
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 (E)-N-(2-oxoethyl)but-2-enamide?
The IUPAC name of (E)-N-(2-oxoethyl)but-2-enamide (CID 87087415) is (E)-N-(2-oxoethyl)but-2-enamide.
What is the SMILES notation for (E)-N-(2-oxoethyl)but-2-enamide?
The canonical SMILES for (E)-N-(2-oxoethyl)but-2-enamide is C/C=C/C(=O)NCC=O.
What is the InChIKey of (E)-N-(2-oxoethyl)but-2-enamide?
The InChIKey is KBYHEDRLEYTVJG-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H9NO2/c1-2-3-6(9)7-4-5-8/h2-3,5H,4H2,1H3,(H,7,9)/b3-2+.
What are the key properties of (E)-N-(2-oxoethyl)but-2-enamide?
(E)-N-(2-oxoethyl)but-2-enamide has a molecular weight of 127.14 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-oxoethyl)but-2-enamide is sourced from PubChem (CID 87087415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).