N-(3-oxobut-1-en-2-yl)acetamide

C6H9NO2 — CID 12739441

IUPACN-(3-oxobut-1-en-2-yl)acetamide
SMILESC=C(NC(C)=O)C(C)=O
InChIInChI=1S/C6H9NO2/c1-4(5(2)8)7-6(3)9/h1H2,2-3H3,(H,7,9)
InChIKeyOWJPQTSNDMPHHF-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.23
Rot. Bonds2

About N-(3-oxobut-1-en-2-yl)acetamide

N-(3-oxobut-1-en-2-yl)acetamide (PubChem CID 12739441) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is N-(3-oxobut-1-en-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-oxobut-1-en-2-yl)acetamide
PubChem CID12739441
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC NameN-(3-oxobut-1-en-2-yl)acetamide
SMILESC=C(NC(C)=O)C(C)=O
InChIInChI=1S/C6H9NO2/c1-4(5(2)8)7-6(3)9/h1H2,2-3H3,(H,7,9)
InChIKeyOWJPQTSNDMPHHF-UHFFFAOYSA-N
XLogP0.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-oxobut-1-en-2-yl)acetamide?
The IUPAC name of N-(3-oxobut-1-en-2-yl)acetamide (CID 12739441) is N-(3-oxobut-1-en-2-yl)acetamide.
What is the SMILES notation for N-(3-oxobut-1-en-2-yl)acetamide?
The canonical SMILES for N-(3-oxobut-1-en-2-yl)acetamide is C=C(NC(C)=O)C(C)=O.
What is the InChIKey of N-(3-oxobut-1-en-2-yl)acetamide?
The InChIKey is OWJPQTSNDMPHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4(5(2)8)7-6(3)9/h1H2,2-3H3,(H,7,9).
What are the key properties of N-(3-oxobut-1-en-2-yl)acetamide?
N-(3-oxobut-1-en-2-yl)acetamide has a molecular weight of 127.14 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxobut-1-en-2-yl)acetamide is sourced from PubChem (CID 12739441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).