N-[(E)-4-oxobut-2-en-2-yl]acetamide

C6H9NO2 — CID 89080248

IUPACN-[(E)-4-oxobut-2-en-2-yl]acetamide
SMILESCC(=O)N/C(C)=C/C=O
InChIInChI=1S/C6H9NO2/c1-5(3-4-8)7-6(2)9/h3-4H,1-2H3,(H,7,9)/b5-3+
InChIKeyOSTVFYIGZQJVAW-HWKANZROSA-N
MW127.14 g/mol
LogP0.23
Rot. Bonds2

About N-[(E)-4-oxobut-2-en-2-yl]acetamide

N-[(E)-4-oxobut-2-en-2-yl]acetamide (PubChem CID 89080248) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is N-[(E)-4-oxobut-2-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-4-oxobut-2-en-2-yl]acetamide
PubChem CID89080248
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC NameN-[(E)-4-oxobut-2-en-2-yl]acetamide
SMILESCC(=O)N/C(C)=C/C=O
InChIInChI=1S/C6H9NO2/c1-5(3-4-8)7-6(2)9/h3-4H,1-2H3,(H,7,9)/b5-3+
InChIKeyOSTVFYIGZQJVAW-HWKANZROSA-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

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N-[(2Z)-4-aminopenta-2,4-dien-2-yl]acetamide
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N-[(1E)-1-hydroxybuta-1,3-dienyl]acetamide
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propan-2-yl (E)-3-acetamidobut-2-enoate
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N-[(E)-3-oxoprop-1-enyl]acetamide
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N-[1-(4-bromophenyl)prop-1-en-2-yl]acetamide
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ethane;N-ethanethioylacetamide
CID 142038658
oxaldehyde;2-oxopropanal
CID 22114514
(E)-3-methyl-4-oxohex-2-enal
CID 59030233
N-acetyl-2-methyliminoacetamide
CID 142043007
methane;tris(N-methylacetamide);N-methylformamide
CID 158395174
3,5-dimethylhexa-2,4-dienal
CID 71335802

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-oxobut-2-en-2-yl]acetamide?
The IUPAC name of N-[(E)-4-oxobut-2-en-2-yl]acetamide (CID 89080248) is N-[(E)-4-oxobut-2-en-2-yl]acetamide.
What is the SMILES notation for N-[(E)-4-oxobut-2-en-2-yl]acetamide?
The canonical SMILES for N-[(E)-4-oxobut-2-en-2-yl]acetamide is CC(=O)N/C(C)=C/C=O.
What is the InChIKey of N-[(E)-4-oxobut-2-en-2-yl]acetamide?
The InChIKey is OSTVFYIGZQJVAW-HWKANZROSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5(3-4-8)7-6(2)9/h3-4H,1-2H3,(H,7,9)/b5-3+.
What are the key properties of N-[(E)-4-oxobut-2-en-2-yl]acetamide?
N-[(E)-4-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-[(E)-4-oxobut-2-en-2-yl]acetamide is sourced from PubChem (CID 89080248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).