1-(3-methylidenepyrrolidin-1-yl)prop-2-en-1-one

C8H11NO — CID 89122044

IUPAC1-(3-methylidenepyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(=C)C1
InChIInChI=1S/C8H11NO/c1-3-8(10)9-5-4-7(2)6-9/h3H,1-2,4-6H2
InChIKeyADVDZPDOWHPQDZ-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.96
Rot. Bonds1

About 1-(3-methylidenepyrrolidin-1-yl)prop-2-en-1-one

1-(3-methylidenepyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 89122044) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-(3-methylidenepyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-methylidenepyrrolidin-1-yl)prop-2-en-1-one
PubChem CID89122044
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-(3-methylidenepyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(=C)C1
InChIInChI=1S/C8H11NO/c1-3-8(10)9-5-4-7(2)6-9/h3H,1-2,4-6H2
InChIKeyADVDZPDOWHPQDZ-UHFFFAOYSA-N
XLogP0.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylidenepyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-methylidenepyrrolidin-1-yl)prop-2-en-1-one (CID 89122044) is 1-(3-methylidenepyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-methylidenepyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-methylidenepyrrolidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCC(=C)C1.
What is the InChIKey of 1-(3-methylidenepyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is ADVDZPDOWHPQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-3-8(10)9-5-4-7(2)6-9/h3H,1-2,4-6H2.
What are the key properties of 1-(3-methylidenepyrrolidin-1-yl)prop-2-en-1-one?
1-(3-methylidenepyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 137.18 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylidenepyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 89122044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).