5-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pyrrolidin-2-one

C9H15ClN2O — CID 81429678

IUPAC5-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNC/C=C/CCl)N1
InChIInChI=1S/C9H15ClN2O/c10-5-1-2-6-11-7-8-3-4-9(13)12-8/h1-2,8,11H,3-7H2,(H,12,13)/b2-1+
InChIKeyPDSDCEATXXUWEC-OWOJBTEDSA-N
MW202.68 g/mol
LogP0.65
Rot. Bonds5

About 5-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pyrrolidin-2-one

5-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pyrrolidin-2-one (PubChem CID 81429678) has the molecular formula C9H15ClN2O and a molecular weight of 202.68 g/mol. Its IUPAC name is 5-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pyrrolidin-2-one
PubChem CID81429678
Molecular FormulaC9H15ClN2O
Molecular Weight202.68 g/mol
Exact Mass202.09
IUPAC Name5-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNC/C=C/CCl)N1
InChIInChI=1S/C9H15ClN2O/c10-5-1-2-6-11-7-8-3-4-9(13)12-8/h1-2,8,11H,3-7H2,(H,12,13)/b2-1+
InChIKeyPDSDCEATXXUWEC-OWOJBTEDSA-N
XLogP0.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[[(3-chloro-2-methylprop-2-enyl)amino]methyl]pyrrolidin-2-one
CID 106437797
(5S)-5-[(prop-2-ynylamino)methyl]pyrrolidin-2-one
CID 166066315
(5S)-5-[(2-methylpropylamino)methyl]pyrrolidin-2-one
CID 139457807
5-[(2,2-dicyclopropylethylamino)methyl]pyrrolidin-2-one
CID 107529578
3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile
CID 60727673
5-[[2-(dimethylamino)ethylamino]methyl]pyrrolidin-2-one
CID 60726501
5-[(2-cyclopropylpropylamino)methyl]pyrrolidin-2-one
CID 107529963
5-[(hexylamino)methyl]pyrrolidin-2-one
CID 60727785
5-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidin-2-one
CID 106427567
5-[(pent-3-ynylamino)methyl]pyrrolidin-2-one
CID 104807003
5-[(2-but-3-enoxyethylamino)methyl]pyrrolidin-2-one
CID 106401472
5-[[[4-(difluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 115524016

Frequently Asked Questions

What is the IUPAC name of 5-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pyrrolidin-2-one (CID 81429678) is 5-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pyrrolidin-2-one is O=C1CCC(CNC/C=C/CCl)N1.
What is the InChIKey of 5-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pyrrolidin-2-one?
The InChIKey is PDSDCEATXXUWEC-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H15ClN2O/c10-5-1-2-6-11-7-8-3-4-9(13)12-8/h1-2,8,11H,3-7H2,(H,12,13)/b2-1+.
What are the key properties of 5-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pyrrolidin-2-one?
5-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pyrrolidin-2-one has a molecular weight of 202.68 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 81429678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).