4-acetyliminobut-2-enamide

C6H8N2O2 — CID 57165197

IUPAC4-acetyliminobut-2-enamide
SMILESCC(=O)/N=C/C=CC(N)=O
InChIInChI=1S/C6H8N2O2/c1-5(9)8-4-2-3-6(7)10/h2-4H,1H3,(H2,7,10)/b3-2?,8-4+
InChIKeyYWFFZBSOHMCVET-QQPRKFKGSA-N
MW140.14 g/mol
LogP-0.35
Rot. Bonds2

About 4-acetyliminobut-2-enamide

4-acetyliminobut-2-enamide (PubChem CID 57165197) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 4-acetyliminobut-2-enamide.

Molecular Properties

Compound Name4-acetyliminobut-2-enamide
PubChem CID57165197
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name4-acetyliminobut-2-enamide
SMILESCC(=O)/N=C/C=CC(N)=O
InChIInChI=1S/C6H8N2O2/c1-5(9)8-4-2-3-6(7)10/h2-4H,1H3,(H2,7,10)/b3-2?,8-4+
InChIKeyYWFFZBSOHMCVET-QQPRKFKGSA-N
XLogP-0.35
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyliminobut-2-enamide?
The IUPAC name of 4-acetyliminobut-2-enamide (CID 57165197) is 4-acetyliminobut-2-enamide.
What is the SMILES notation for 4-acetyliminobut-2-enamide?
The canonical SMILES for 4-acetyliminobut-2-enamide is CC(=O)/N=C/C=CC(N)=O.
What is the InChIKey of 4-acetyliminobut-2-enamide?
The InChIKey is YWFFZBSOHMCVET-QQPRKFKGSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-5(9)8-4-2-3-6(7)10/h2-4H,1H3,(H2,7,10)/b3-2?,8-4+.
What are the key properties of 4-acetyliminobut-2-enamide?
4-acetyliminobut-2-enamide has a molecular weight of 140.14 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyliminobut-2-enamide is sourced from PubChem (CID 57165197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).