5-(2-methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one

C12H17NO2 — CID 131873140

IUPAC5-(2-methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C(=O)CCC1C(=O)C(C)=CC
InChIInChI=1S/C12H17NO2/c1-4-8-13-10(6-7-11(13)14)12(15)9(3)5-2/h4-5,10H,1,6-8H2,2-3H3
InChIKeyVCPZLXMUUQHMSR-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.70
Rot. Bonds4

About 5-(2-methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one

5-(2-methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one (PubChem CID 131873140) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 5-(2-methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name5-(2-methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one
PubChem CID131873140
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name5-(2-methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C(=O)CCC1C(=O)C(C)=CC
InChIInChI=1S/C12H17NO2/c1-4-8-13-10(6-7-11(13)14)12(15)9(3)5-2/h4-5,10H,1,6-8H2,2-3H3
InChIKeyVCPZLXMUUQHMSR-UHFFFAOYSA-N
XLogP1.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 139255456
(S)-6-Methyl-1,8a-dihydroindolizine-3,8(2H,5H)-dione
CID 45115954
1-heptyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
CID 21854874
1-[(Z)-hept-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
CID 68235764
1-Pentyl-7,7a-dihydroindole-2,3-dione
CID 69108014
1-Hexyl-7,7a-dihydroindole-2,3-dione
CID 69164057
(E)-1-[(2S)-2-acetylpyrrolidin-1-yl]pent-2-en-1-one
CID 88976973
(Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one
CID 89050233
1-hept-2-enyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
CID 91114211
5-Acetyl-1-hex-4-enoylpyrrolidin-2-one
CID 91124602
(5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
CID 141060682
1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone
CID 142147242

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of 5-(2-methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one (CID 131873140) is 5-(2-methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for 5-(2-methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for 5-(2-methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one is C=CCN1C(=O)CCC1C(=O)C(C)=CC.
What is the InChIKey of 5-(2-methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is VCPZLXMUUQHMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-8-13-10(6-7-11(13)14)12(15)9(3)5-2/h4-5,10H,1,6-8H2,2-3H3.
What are the key properties of 5-(2-methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one?
5-(2-methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 207.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 131873140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).