5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde

C13H12BrNO2 — CID 168685774

IUPAC5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde
SMILESC=CC1CC(=O)N(c2ccc(Br)cc2C=O)C1
InChIInChI=1S/C13H12BrNO2/c1-2-9-5-13(17)15(7-9)12-4-3-11(14)6-10(12)8-16/h2-4,6,8-9H,1,5,7H2
InChIKeyMVUOQDMAAIVSOB-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.80
Rot. Bonds3

About 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde

5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde (PubChem CID 168685774) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde
PubChem CID168685774
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde
SMILESC=CC1CC(=O)N(c2ccc(Br)cc2C=O)C1
InChIInChI=1S/C13H12BrNO2/c1-2-9-5-13(17)15(7-9)12-4-3-11(14)6-10(12)8-16/h2-4,6,8-9H,1,5,7H2
InChIKeyMVUOQDMAAIVSOB-UHFFFAOYSA-N
XLogP2.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,5-dibromophenyl)-4-ethenylpyrrolidin-2-one
CID 168685715
1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168684449
ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684142
1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685708
1-(2-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684750
S-[1-(4-bromo-2-formylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706533
3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168685980
1-(5-bromo-1,3-benzoxazol-2-yl)-4-ethenylpyrrolidin-2-one
CID 168686637
1-(5-bromo-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168685937
1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684664
1-(5-bromo-3-fluoro-2-hydroxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168686294
4-ethenyl-1-(2-ethyl-4-iodophenyl)pyrrolidin-2-one
CID 168684209

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde?
The IUPAC name of 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde (CID 168685774) is 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde.
What is the SMILES notation for 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde?
The canonical SMILES for 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde is C=CC1CC(=O)N(c2ccc(Br)cc2C=O)C1.
What is the InChIKey of 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde?
The InChIKey is MVUOQDMAAIVSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-2-9-5-13(17)15(7-9)12-4-3-11(14)6-10(12)8-16/h2-4,6,8-9H,1,5,7H2.
What are the key properties of 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde?
5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde has a molecular weight of 294.15 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde is sourced from PubChem (CID 168685774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).