N-buta-1,3-dienylacetamide

C6H9NO — CID 54002309

IUPACN-buta-1,3-dienylacetamide
SMILESC=CC=CNC(C)=O
InChIInChI=1S/C6H9NO/c1-3-4-5-7-6(2)8/h3-5H,1H2,2H3,(H,7,8)
InChIKeyKMLONCKJQMYVCO-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.82
Rot. Bonds2

About N-buta-1,3-dienylacetamide

N-buta-1,3-dienylacetamide (PubChem CID 54002309) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is N-buta-1,3-dienylacetamide.

Molecular Properties

Compound NameN-buta-1,3-dienylacetamide
PubChem CID54002309
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC NameN-buta-1,3-dienylacetamide
SMILESC=CC=CNC(C)=O
InChIInChI=1S/C6H9NO/c1-3-4-5-7-6(2)8/h3-5H,1H2,2H3,(H,7,8)
InChIKeyKMLONCKJQMYVCO-UHFFFAOYSA-N
XLogP0.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dienylacetamide?
The IUPAC name of N-buta-1,3-dienylacetamide (CID 54002309) is N-buta-1,3-dienylacetamide.
What is the SMILES notation for N-buta-1,3-dienylacetamide?
The canonical SMILES for N-buta-1,3-dienylacetamide is C=CC=CNC(C)=O.
What is the InChIKey of N-buta-1,3-dienylacetamide?
The InChIKey is KMLONCKJQMYVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-3-4-5-7-6(2)8/h3-5H,1H2,2H3,(H,7,8).
What are the key properties of N-buta-1,3-dienylacetamide?
N-buta-1,3-dienylacetamide has a molecular weight of 111.14 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dienylacetamide is sourced from PubChem (CID 54002309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).