1-[(Z)-1-bromo-2-(4-methoxyphenyl)ethenyl]pyrrolidin-2-one

C13H14BrNO2 — CID 135004969

IUPAC1-[(Z)-1-bromo-2-(4-methoxyphenyl)ethenyl]pyrrolidin-2-one
SMILESCOc1ccc(/C=C(\Br)N2CCCC2=O)cc1
InChIInChI=1S/C13H14BrNO2/c1-17-11-6-4-10(5-7-11)9-12(14)15-8-2-3-13(15)16/h4-7,9H,2-3,8H2,1H3/b12-9+
InChIKeyGLPUGGTWAAXBDW-FMIVXFBMSA-N
MW296.16 g/mol
LogP3.01
Rot. Bonds3

About 1-[(Z)-1-bromo-2-(4-methoxyphenyl)ethenyl]pyrrolidin-2-one

1-[(Z)-1-bromo-2-(4-methoxyphenyl)ethenyl]pyrrolidin-2-one (PubChem CID 135004969) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 1-[(Z)-1-bromo-2-(4-methoxyphenyl)ethenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(Z)-1-bromo-2-(4-methoxyphenyl)ethenyl]pyrrolidin-2-one
PubChem CID135004969
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name1-[(Z)-1-bromo-2-(4-methoxyphenyl)ethenyl]pyrrolidin-2-one
SMILESCOc1ccc(/C=C(\Br)N2CCCC2=O)cc1
InChIInChI=1S/C13H14BrNO2/c1-17-11-6-4-10(5-7-11)9-12(14)15-8-2-3-13(15)16/h4-7,9H,2-3,8H2,1H3/b12-9+
InChIKeyGLPUGGTWAAXBDW-FMIVXFBMSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-bromo-2-(4-methoxyphenyl)ethenyl]pyrrolidin-2-one?
The IUPAC name of 1-[(Z)-1-bromo-2-(4-methoxyphenyl)ethenyl]pyrrolidin-2-one (CID 135004969) is 1-[(Z)-1-bromo-2-(4-methoxyphenyl)ethenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(Z)-1-bromo-2-(4-methoxyphenyl)ethenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(Z)-1-bromo-2-(4-methoxyphenyl)ethenyl]pyrrolidin-2-one is COc1ccc(/C=C(\Br)N2CCCC2=O)cc1.
What is the InChIKey of 1-[(Z)-1-bromo-2-(4-methoxyphenyl)ethenyl]pyrrolidin-2-one?
The InChIKey is GLPUGGTWAAXBDW-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-17-11-6-4-10(5-7-11)9-12(14)15-8-2-3-13(15)16/h4-7,9H,2-3,8H2,1H3/b12-9+.
What are the key properties of 1-[(Z)-1-bromo-2-(4-methoxyphenyl)ethenyl]pyrrolidin-2-one?
1-[(Z)-1-bromo-2-(4-methoxyphenyl)ethenyl]pyrrolidin-2-one has a molecular weight of 296.16 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-bromo-2-(4-methoxyphenyl)ethenyl]pyrrolidin-2-one is sourced from PubChem (CID 135004969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).