N-[(Z)-3-methyl-4-oxobut-2-en-2-yl]acetamide

C7H11NO2 — CID 135010132

IUPACN-[(Z)-3-methyl-4-oxobut-2-en-2-yl]acetamide
SMILESCC(=O)N/C(C)=C(/C)C=O
InChIInChI=1S/C7H11NO2/c1-5(4-9)6(2)8-7(3)10/h4H,1-3H3,(H,8,10)/b6-5-
InChIKeySCXWPDHMDFXCPY-WAYWQWQTSA-N
MW141.17 g/mol
LogP0.62
Rot. Bonds2

About N-[(Z)-3-methyl-4-oxobut-2-en-2-yl]acetamide

N-[(Z)-3-methyl-4-oxobut-2-en-2-yl]acetamide (PubChem CID 135010132) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is N-[(Z)-3-methyl-4-oxobut-2-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-3-methyl-4-oxobut-2-en-2-yl]acetamide
PubChem CID135010132
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC NameN-[(Z)-3-methyl-4-oxobut-2-en-2-yl]acetamide
SMILESCC(=O)N/C(C)=C(/C)C=O
InChIInChI=1S/C7H11NO2/c1-5(4-9)6(2)8-7(3)10/h4H,1-3H3,(H,8,10)/b6-5-
InChIKeySCXWPDHMDFXCPY-WAYWQWQTSA-N
XLogP0.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.62
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 N-[(Z)-3-methyl-4-oxobut-2-en-2-yl]acetamide?
The IUPAC name of N-[(Z)-3-methyl-4-oxobut-2-en-2-yl]acetamide (CID 135010132) is N-[(Z)-3-methyl-4-oxobut-2-en-2-yl]acetamide.
What is the SMILES notation for N-[(Z)-3-methyl-4-oxobut-2-en-2-yl]acetamide?
The canonical SMILES for N-[(Z)-3-methyl-4-oxobut-2-en-2-yl]acetamide is CC(=O)N/C(C)=C(/C)C=O.
What is the InChIKey of N-[(Z)-3-methyl-4-oxobut-2-en-2-yl]acetamide?
The InChIKey is SCXWPDHMDFXCPY-WAYWQWQTSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5(4-9)6(2)8-7(3)10/h4H,1-3H3,(H,8,10)/b6-5-.
What are the key properties of N-[(Z)-3-methyl-4-oxobut-2-en-2-yl]acetamide?
N-[(Z)-3-methyl-4-oxobut-2-en-2-yl]acetamide has a molecular weight of 141.17 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-methyl-4-oxobut-2-en-2-yl]acetamide is sourced from PubChem (CID 135010132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).