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

C12H20BrNO — CID 134988277

IUPAC1-[(E)-1-bromooct-1-enyl]pyrrolidin-2-one
SMILESCCCCCC/C=C(/Br)N1CCCC1=O
InChIInChI=1S/C12H20BrNO/c1-2-3-4-5-6-8-11(13)14-10-7-9-12(14)15/h8H,2-7,9-10H2,1H3/b11-8-
InChIKeyUHTRNWZEAKNKLH-FLIBITNWSA-N
MW274.20 g/mol
LogP3.82
Rot. Bonds6

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

1-[(E)-1-bromooct-1-enyl]pyrrolidin-2-one (PubChem CID 134988277) has the molecular formula C12H20BrNO and a molecular weight of 274.20 g/mol. Its IUPAC name is 1-[(E)-1-bromooct-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(E)-1-bromooct-1-enyl]pyrrolidin-2-one
PubChem CID134988277
Molecular FormulaC12H20BrNO
Molecular Weight274.20 g/mol
Exact Mass273.07
IUPAC Name1-[(E)-1-bromooct-1-enyl]pyrrolidin-2-one
SMILESCCCCCC/C=C(/Br)N1CCCC1=O
InChIInChI=1S/C12H20BrNO/c1-2-3-4-5-6-8-11(13)14-10-7-9-12(14)15/h8H,2-7,9-10H2,1H3/b11-8-
InChIKeyUHTRNWZEAKNKLH-FLIBITNWSA-N
XLogP3.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-1-iodooct-1-enyl]pyrrolidin-2-one
CID 134921298
1-octadeca-1,3-dien-3-ylpyrrolidin-2-one
CID 175797360
1-decanoylpyrrolidin-2-one
CID 11021000
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
1-[(E)-octadec-9-enyl]azepan-2-one
CID 22476676
1-[(E)-hexadec-4-en-4-yl]pyrrolidine-2,5-dione
CID 23220872
1-(1-oxodeca-1,3-dien-4-yl)azepan-2-one
CID 57200818
1,1-dibromotridec-1-ene
CID 14681915
1-non-1-enylpyrrolidine-2,5-dione
CID 175549961
dodecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
CID 14093945
trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium
CID 67875856

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-bromooct-1-enyl]pyrrolidin-2-one?
The IUPAC name of 1-[(E)-1-bromooct-1-enyl]pyrrolidin-2-one (CID 134988277) is 1-[(E)-1-bromooct-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(E)-1-bromooct-1-enyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(E)-1-bromooct-1-enyl]pyrrolidin-2-one is CCCCCC/C=C(/Br)N1CCCC1=O.
What is the InChIKey of 1-[(E)-1-bromooct-1-enyl]pyrrolidin-2-one?
The InChIKey is UHTRNWZEAKNKLH-FLIBITNWSA-N. The full InChI is InChI=1S/C12H20BrNO/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-bromooct-1-enyl]pyrrolidin-2-one?
1-[(E)-1-bromooct-1-enyl]pyrrolidin-2-one has a molecular weight of 274.20 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-bromooct-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 134988277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).