(5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one

C13H20BrNO — CID 10636921

IUPAC(5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one
SMILESC=C(C)[C@@H]1CCC(=O)N1C/C(Br)=C/CCC
InChIInChI=1S/C13H20BrNO/c1-4-5-6-11(14)9-15-12(10(2)3)7-8-13(15)16/h6,12H,2,4-5,7-9H2,1,3H3/b11-6-/t12-/m0/s1
InChIKeyQWTIJUHELRQJCC-DSDFTUOUSA-N
MW286.21 g/mol
LogP3.63
Rot. Bonds5

About (5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one

(5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one (PubChem CID 10636921) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is (5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one
PubChem CID10636921
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name(5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one
SMILESC=C(C)[C@@H]1CCC(=O)N1C/C(Br)=C/CCC
InChIInChI=1S/C13H20BrNO/c1-4-5-6-11(14)9-15-12(10(2)3)7-8-13(15)16/h6,12H,2,4-5,7-9H2,1,3H3/b11-6-/t12-/m0/s1
InChIKeyQWTIJUHELRQJCC-DSDFTUOUSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(9aS)-9-prop-1-en-2-yl-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one
CID 10797798
7-Methyl-1,2,5,8-tetrahydropyrrolizin-3-one
CID 11829507
1-(2-Bromoprop-2-enyl)-5-prop-2-enylpyrrolidin-2-one
CID 12035176
8-methyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one
CID 12913464
(6E)-6-heptylidene-8-methyl-1,2,5,8a-tetrahydroindolizin-3-one
CID 10753036
(5S)-1-[(E)-2-bromonon-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one
CID 10758637
2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enal
CID 10759696
(5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-chloroprop-1-en-2-yl)pyrrolidin-2-one
CID 10808666
8-bromo-2,5,6,8a-tetrahydro-1H-indolizin-3-one
CID 102277044
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 22027807
1-methyl-5-[(E)-pent-1-enyl]pyrrolidin-2-one
CID 89267394
1-Methyl-5-pent-1-enylpyrrolidin-2-one
CID 90769566

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one?
The IUPAC name of (5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one (CID 10636921) is (5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one is C=C(C)[C@@H]1CCC(=O)N1C/C(Br)=C/CCC.
What is the InChIKey of (5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one?
The InChIKey is QWTIJUHELRQJCC-DSDFTUOUSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-4-5-6-11(14)9-15-12(10(2)3)7-8-13(15)16/h6,12H,2,4-5,7-9H2,1,3H3/b11-6-/t12-/m0/s1.
What are the key properties of (5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one?
(5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one has a molecular weight of 286.21 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one is sourced from PubChem (CID 10636921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).