1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one

C11H18ClNO — CID 104511290

IUPAC1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(C/C=C/CCl)C1
InChIInChI=1S/C11H18ClNO/c1-9(2)10-7-11(14)13(8-10)6-4-3-5-12/h3-4,9-10H,5-8H2,1-2H3/b4-3+
InChIKeyLIILVBRVXYJCNN-ONEGZZNKSA-N
MW215.72 g/mol
LogP2.29
Rot. Bonds4

About 1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one

1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one (PubChem CID 104511290) has the molecular formula C11H18ClNO and a molecular weight of 215.72 g/mol. Its IUPAC name is 1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one
PubChem CID104511290
Molecular FormulaC11H18ClNO
Molecular Weight215.72 g/mol
Exact Mass215.11
IUPAC Name1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(C/C=C/CCl)C1
InChIInChI=1S/C11H18ClNO/c1-9(2)10-7-11(14)13(8-10)6-4-3-5-12/h3-4,9-10H,5-8H2,1-2H3/b4-3+
InChIKeyLIILVBRVXYJCNN-ONEGZZNKSA-N
XLogP2.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.72
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-propan-2-ylpyrrolidin-2-one
CID 122470396
1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511295
2-[(4S)-2-oxo-4-propan-2-ylpyrrolidin-1-yl]acetic acid
CID 97000523
1-(3-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one
CID 115773389
1-(oxiran-2-ylmethyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511611
1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 23588935
1-(2-aminoethyl)-4-propan-2-ylpyrrolidin-2-one;ethane;formaldehyde;molecular hydrogen
CID 171546139
1-[[4-(hydroxymethyl)phenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512318
1-(4-chlorobut-2-enyl)-4-ethylpiperazine-2,5-dione
CID 79936692
1-[2-(ethylamino)propyl]-4-propan-2-ylpyrrolidin-2-one
CID 104511458
1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511296
2,2-dimethyl-3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propanoic acid
CID 104511188

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one (CID 104511290) is 1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one is CC(C)C1CC(=O)N(C/C=C/CCl)C1.
What is the InChIKey of 1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is LIILVBRVXYJCNN-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H18ClNO/c1-9(2)10-7-11(14)13(8-10)6-4-3-5-12/h3-4,9-10H,5-8H2,1-2H3/b4-3+.
What are the key properties of 1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one?
1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 215.72 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104511290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).