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

C6H9NO2 — CID 173256146

IUPACN-(1-oxobut-2-en-2-yl)acetamide
SMILESCC=C(C=O)NC(C)=O
InChIInChI=1S/C6H9NO2/c1-3-6(4-8)7-5(2)9/h3-4H,1-2H3,(H,7,9)
InChIKeyBIBFLXMQISUGPG-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.23
Rot. Bonds2

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

N-(1-oxobut-2-en-2-yl)acetamide (PubChem CID 173256146) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is N-(1-oxobut-2-en-2-yl)acetamide.

Molecular Properties

Compound NameN-(1-oxobut-2-en-2-yl)acetamide
PubChem CID173256146
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC NameN-(1-oxobut-2-en-2-yl)acetamide
SMILESCC=C(C=O)NC(C)=O
InChIInChI=1S/C6H9NO2/c1-3-6(4-8)7-5(2)9/h3-4H,1-2H3,(H,7,9)
InChIKeyBIBFLXMQISUGPG-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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,6-Dihydro-6-oxopyridine-2-carboxaldehyde
CID 22018813
N-acetyl-2-aminopropenal
CID 10630459
N-[(Z)-4-oxobut-2-en-2-yl]acetamide
CID 89080117
N-[(Z)-3-amino-1-oxobut-2-en-2-yl]acetamide
CID 55289777
N-(3-methyl-1-oxobut-2-en-2-yl)acetamide
CID 23567764
N-[(E)-4-oxobut-2-en-2-yl]acetamide
CID 89080248
N-[(Z)-1-oxobut-2-en-2-yl]acetamide
CID 89139550
N-[(Z)-1-oxobut-2-en-2-yl]formamide
CID 89201302
N-(3-oxoprop-1-en-2-yl)prop-2-enamide
CID 173055976
2-methyl-N-(1-oxobut-2-en-2-yl)prop-2-enamide
CID 174526956
N-(2-Formyl-6-hydroxypyridin-4-YL)acetamide
CID 72215491
N-[(E)-3-amino-1-oxobut-2-en-2-yl]acetamide
CID 133613531

Frequently Asked Questions

What is the IUPAC name of N-(1-oxobut-2-en-2-yl)acetamide?
The IUPAC name of N-(1-oxobut-2-en-2-yl)acetamide (CID 173256146) is N-(1-oxobut-2-en-2-yl)acetamide.
What is the SMILES notation for N-(1-oxobut-2-en-2-yl)acetamide?
The canonical SMILES for N-(1-oxobut-2-en-2-yl)acetamide is CC=C(C=O)NC(C)=O.
What is the InChIKey of N-(1-oxobut-2-en-2-yl)acetamide?
The InChIKey is BIBFLXMQISUGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-6(4-8)7-5(2)9/h3-4H,1-2H3,(H,7,9).
What are the key properties of N-(1-oxobut-2-en-2-yl)acetamide?
N-(1-oxobut-2-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-(1-oxobut-2-en-2-yl)acetamide is sourced from PubChem (CID 173256146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).