1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one

C13H13Br2NO2 — CID 168684549

IUPAC1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2c(Br)cc(Br)cc2OC)C1
InChIInChI=1S/C13H13Br2NO2/c1-3-8-4-12(17)16(7-8)13-10(15)5-9(14)6-11(13)18-2/h3,5-6,8H,1,4,7H2,2H3
InChIKeyYQRTXWSBVBDNIN-UHFFFAOYSA-N
MW375.06 g/mol
LogP3.76
Rot. Bonds3

About 1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one

1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one (PubChem CID 168684549) has the molecular formula C13H13Br2NO2 and a molecular weight of 375.06 g/mol. Its IUPAC name is 1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one
PubChem CID168684549
Molecular FormulaC13H13Br2NO2
Molecular Weight375.06 g/mol
Exact Mass372.93
IUPAC Name1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2c(Br)cc(Br)cc2OC)C1
InChIInChI=1S/C13H13Br2NO2/c1-3-8-4-12(17)16(7-8)13-10(15)5-9(14)6-11(13)18-2/h3,5-6,8H,1,4,7H2,2H3
InChIKeyYQRTXWSBVBDNIN-UHFFFAOYSA-N
XLogP3.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.06
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168684449
1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670231
1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168685536
1-(4,5-dimethoxy-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684671
1-(2,5-dibromophenyl)-4-ethenylpyrrolidin-2-one
CID 168685715
1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one
CID 168685676
1-(2-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684750
4-ethenyl-1-(2,4,6-trichlorophenyl)pyrrolidin-2-one
CID 168685589
1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685708
1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684699
1-(5-bromo-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168685937
1-[(2,5-dimethoxyphenyl)methyl]-4-ethenylpyrrolidin-2-one
CID 168684467

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one (CID 168684549) is 1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2c(Br)cc(Br)cc2OC)C1.
What is the InChIKey of 1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one?
The InChIKey is YQRTXWSBVBDNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO2/c1-3-8-4-12(17)16(7-8)13-10(15)5-9(14)6-11(13)18-2/h3,5-6,8H,1,4,7H2,2H3.
What are the key properties of 1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one?
1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one has a molecular weight of 375.06 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168684549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).