1-(3-methylbut-2-enoyl)pyrrolidin-2-one

C9H13NO2 — CID 11062777

IUPAC1-(3-methylbut-2-enoyl)pyrrolidin-2-one
SMILESCC(C)=CC(=O)N1CCCC1=O
InChIInChI=1S/C9H13NO2/c1-7(2)6-9(12)10-5-3-4-8(10)11/h6H,3-5H2,1-2H3
InChIKeyPEQFDTVHDBMETB-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.10
Rot. Bonds1

About 1-(3-methylbut-2-enoyl)pyrrolidin-2-one

1-(3-methylbut-2-enoyl)pyrrolidin-2-one (PubChem CID 11062777) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(3-methylbut-2-enoyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-methylbut-2-enoyl)pyrrolidin-2-one
PubChem CID11062777
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-(3-methylbut-2-enoyl)pyrrolidin-2-one
SMILESCC(C)=CC(=O)N1CCCC1=O
InChIInChI=1S/C9H13NO2/c1-7(2)6-9(12)10-5-3-4-8(10)11/h6H,3-5H2,1-2H3
InChIKeyPEQFDTVHDBMETB-UHFFFAOYSA-N
XLogP1.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Maleimide, N-ethyl-2-methyl-
CID 35753
1-(3-Methylbut-2-en-1-yl)pyrrolidin-2-one
CID 21940670
1-(2-Methylacryloyl)pyrrolidin-2-one
CID 21867967
N-methallylpyrrolidone
CID 558439
2,5-Pyrrolidinedione, 1-(2-methyl-2-propenyl)-
CID 1910855
Pyrrolidin-2-one, N-crotonoyl-
CID 5365844
N-butyl-3-methyl-2,5-dihydro-2-pyrrolone
CID 13331586
1-butyl-3,4-dimethyl-1H-pyrrole-2,5-dione
CID 23335118
1-[(E)-4-fluorobut-2-enoyl]pyrrolidin-2-one
CID 135084072
1H-Pyrrole-2,5-dione, 3-methyl-1-(2-propenyl)-
CID 12119846
(E)-2-methyl-1-pyrrolidin-1-ylbut-2-en-1-one
CID 13638427
3-Methyl-1-propylpyrrole-2,5-dione
CID 15697210

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enoyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-methylbut-2-enoyl)pyrrolidin-2-one (CID 11062777) is 1-(3-methylbut-2-enoyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-methylbut-2-enoyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-methylbut-2-enoyl)pyrrolidin-2-one is CC(C)=CC(=O)N1CCCC1=O.
What is the InChIKey of 1-(3-methylbut-2-enoyl)pyrrolidin-2-one?
The InChIKey is PEQFDTVHDBMETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(2)6-9(12)10-5-3-4-8(10)11/h6H,3-5H2,1-2H3.
What are the key properties of 1-(3-methylbut-2-enoyl)pyrrolidin-2-one?
1-(3-methylbut-2-enoyl)pyrrolidin-2-one has a molecular weight of 167.21 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enoyl)pyrrolidin-2-one is sourced from PubChem (CID 11062777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).