3-pyrrolidin-1-ylprop-1-en-1-one

C7H11NO — CID 57238888

IUPAC3-pyrrolidin-1-ylprop-1-en-1-one
SMILESO=C=CCN1CCCC1
InChIInChI=1S/C7H11NO/c9-7-3-6-8-4-1-2-5-8/h3H,1-2,4-6H2
InChIKeyLYMNXNYMZJNOOW-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.47
Rot. Bonds2

About 3-pyrrolidin-1-ylprop-1-en-1-one

3-pyrrolidin-1-ylprop-1-en-1-one (PubChem CID 57238888) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylprop-1-en-1-one.

Molecular Properties

Compound Name3-pyrrolidin-1-ylprop-1-en-1-one
PubChem CID57238888
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name3-pyrrolidin-1-ylprop-1-en-1-one
SMILESO=C=CCN1CCCC1
InChIInChI=1S/C7H11NO/c9-7-3-6-8-4-1-2-5-8/h3H,1-2,4-6H2
InChIKeyLYMNXNYMZJNOOW-UHFFFAOYSA-N
XLogP0.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-sulfinylethyl)pyrrolidine
CID 87082225
1-(2-sulfonylethyl)piperidine
CID 151556263
1-prop-2-enyl(213C)azinane
CID 173137320
1-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]pyrrolidine
CID 123989889
1-prop-2-enylpiperidine;urea
CID 66978518
(Z)-3-pyrrolidin-1-ylprop-1-ene-1-sulfonic acid
CID 168863072
(E)-1,4-dipyrrolidin-1-ylbut-2-en-1-one
CID 126491189
1-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 11062806
2-[4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetaldehyde
CID 20775518
(E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one
CID 144995702
1-but-2-enylazetidine
CID 544280
1-[(E)-4-methoxybut-2-enyl]pyrrolidine
CID 176557900

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylprop-1-en-1-one?
The IUPAC name of 3-pyrrolidin-1-ylprop-1-en-1-one (CID 57238888) is 3-pyrrolidin-1-ylprop-1-en-1-one.
What is the SMILES notation for 3-pyrrolidin-1-ylprop-1-en-1-one?
The canonical SMILES for 3-pyrrolidin-1-ylprop-1-en-1-one is O=C=CCN1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylprop-1-en-1-one?
The InChIKey is LYMNXNYMZJNOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c9-7-3-6-8-4-1-2-5-8/h3H,1-2,4-6H2.
What are the key properties of 3-pyrrolidin-1-ylprop-1-en-1-one?
3-pyrrolidin-1-ylprop-1-en-1-one has a molecular weight of 125.17 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylprop-1-en-1-one is sourced from PubChem (CID 57238888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).