1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one

C12H20INO — CID 134921298

IUPAC1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one
SMILESCCCCCC/C=C(/I)N1CCCC1=O
InChIInChI=1S/C12H20INO/c1-2-3-4-5-6-8-11(13)14-10-7-9-12(14)15/h8H,2-7,9-10H2,1H3/b11-8-
InChIKeyCYPMIDRPTMNBGZ-FLIBITNWSA-N
MW321.20 g/mol
LogP3.86
Rot. Bonds6

About 1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one

1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one (PubChem CID 134921298) has the molecular formula C12H20INO and a molecular weight of 321.20 g/mol. Its IUPAC name is 1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one
PubChem CID134921298
Molecular FormulaC12H20INO
Molecular Weight321.20 g/mol
Exact Mass321.06
IUPAC Name1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one
SMILESCCCCCC/C=C(/I)N1CCCC1=O
InChIInChI=1S/C12H20INO/c1-2-3-4-5-6-8-11(13)14-10-7-9-12(14)15/h8H,2-7,9-10H2,1H3/b11-8-
InChIKeyCYPMIDRPTMNBGZ-FLIBITNWSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one?
The IUPAC name of 1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one (CID 134921298) is 1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one is CCCCCC/C=C(/I)N1CCCC1=O.
What is the InChIKey of 1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one?
The InChIKey is CYPMIDRPTMNBGZ-FLIBITNWSA-N. The full InChI is InChI=1S/C12H20INO/c1-2-3-4-5-6-8-11(13)14-10-7-9-12(14)15/h8H,2-7,9-10H2,1H3/b11-8-.
What are the key properties of 1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one?
1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one has a molecular weight of 321.20 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 134921298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).