acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one

C9H15NO2 — CID 156736748

IUPACacetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.CC=O
InChIInChI=1S/C7H11NO.C2H4O/c1-2-7(9)8-5-3-4-6-8;1-2-3/h2H,1,3-6H2;2H,1H3
InChIKeyXQDAFQHBFIPTKJ-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.00
Rot. Bonds1

About acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one

acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 156736748) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Nameacetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID156736748
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameacetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.CC=O
InChIInChI=1S/C7H11NO.C2H4O/c1-2-7(9)8-5-3-4-6-8;1-2-3/h2H,1,3-6H2;2H,1H3
InChIKeyXQDAFQHBFIPTKJ-UHFFFAOYSA-N
XLogP1.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.00
H-Bond Donors ≤ 50
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 acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one (CID 156736748) is acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.CC=O.
What is the InChIKey of acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is XQDAFQHBFIPTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.C2H4O/c1-2-7(9)8-5-3-4-6-8;1-2-3/h2H,1,3-6H2;2H,1H3.
What are the key properties of acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one?
acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 169.22 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 156736748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).