3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile

C13H11BrN2O — CID 168685980

IUPAC3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
SMILESC=CC1CC(=O)N(c2ccc(C#N)cc2Br)C1
InChIInChI=1S/C13H11BrN2O/c1-2-9-6-13(17)16(8-9)12-4-3-10(7-15)5-11(12)14/h2-5,9H,1,6,8H2
InChIKeyZTMAHNRUYHDHCG-UHFFFAOYSA-N
MW291.15 g/mol
LogP2.86
Rot. Bonds2

About 3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile

3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile (PubChem CID 168685980) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
PubChem CID168685980
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
SMILESC=CC1CC(=O)N(c2ccc(C#N)cc2Br)C1
InChIInChI=1S/C13H11BrN2O/c1-2-9-6-13(17)16(8-9)12-4-3-10(7-15)5-11(12)14/h2-5,9H,1,6,8H2
InChIKeyZTMAHNRUYHDHCG-UHFFFAOYSA-N
XLogP2.86
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 52.86
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-(2,5-dibromophenyl)-4-ethenylpyrrolidin-2-one
CID 168685715
1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685708
1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one
CID 168686037
5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde
CID 168685774
1-(2-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684750
4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 168685791
3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168686308
5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile
CID 168685794
1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168684449
1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684699
1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684664
1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168685536

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile (CID 168685980) is 3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile is C=CC1CC(=O)N(c2ccc(C#N)cc2Br)C1.
What is the InChIKey of 3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile?
The InChIKey is ZTMAHNRUYHDHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O/c1-2-9-6-13(17)16(8-9)12-4-3-10(7-15)5-11(12)14/h2-5,9H,1,6,8H2.
What are the key properties of 3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile?
3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile has a molecular weight of 291.15 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 168685980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).