1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one

C18H20N2O — CID 168684975

IUPAC1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cccc(-n3c(C)ccc3C)c2)C1
InChIInChI=1S/C18H20N2O/c1-4-15-10-18(21)19(12-15)16-6-5-7-17(11-16)20-13(2)8-9-14(20)3/h4-9,11,15H,1,10,12H2,2-3H3
InChIKeyUHMXRRDLMTVDPR-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.63
Rot. Bonds3

About 1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one

1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one (PubChem CID 168684975) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one
PubChem CID168684975
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cccc(-n3c(C)ccc3C)c2)C1
InChIInChI=1S/C18H20N2O/c1-4-15-10-18(21)19(12-15)16-6-5-7-17(11-16)20-13(2)8-9-14(20)3/h4-9,11,15H,1,10,12H2,2-3H3
InChIKeyUHMXRRDLMTVDPR-UHFFFAOYSA-N
XLogP3.63
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-ethenyl-1-(3,4,5-trimethylphenyl)pyrrolidin-2-one
CID 168684949
4-ethenyl-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168684815
4-ethenyl-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168686502
1-(2,3-dimethylquinoxalin-6-yl)-4-ethenylpyrrolidin-2-one
CID 168684643
4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 168685791
4-ethenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-2-one
CID 168686334
4-ethenyl-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168684777
1-(3-bromo-4-chlorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685785
4-ethenyl-1-(9H-fluoren-2-yl)pyrrolidin-2-one
CID 168685806
4-ethenyl-1-(4-methylsulfonylphenyl)pyrrolidin-2-one
CID 168684610
1-(2,6-dichloro-4-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686355
4-ethenyl-1-[4-(4-fluorophenyl)phenyl]pyrrolidin-2-one
CID 168685874

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one (CID 168684975) is 1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2cccc(-n3c(C)ccc3C)c2)C1.
What is the InChIKey of 1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one?
The InChIKey is UHMXRRDLMTVDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-4-15-10-18(21)19(12-15)16-6-5-7-17(11-16)20-13(2)8-9-14(20)3/h4-9,11,15H,1,10,12H2,2-3H3.
What are the key properties of 1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one?
1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one has a molecular weight of 280.37 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168684975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).