1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one

C19H16BrNO2 — CID 8646864

IUPAC1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
SMILESO=C(/C=C/c1ccccc1Br)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C19H16BrNO2/c20-17-5-2-1-4-14(17)9-12-18(22)15-7-10-16(11-8-15)21-13-3-6-19(21)23/h1-2,4-5,7-12H,3,6,13H2/b12-9+
InChIKeyMRSWTDKKJPRKRC-FMIVXFBMSA-N
MW370.25 g/mol
LogP4.47
Rot. Bonds4

About 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one

1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one (PubChem CID 8646864) has the molecular formula C19H16BrNO2 and a molecular weight of 370.25 g/mol. Its IUPAC name is 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
PubChem CID8646864
Molecular FormulaC19H16BrNO2
Molecular Weight370.25 g/mol
Exact Mass369.04
IUPAC Name1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
SMILESO=C(/C=C/c1ccccc1Br)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C19H16BrNO2/c20-17-5-2-1-4-14(17)9-12-18(22)15-7-10-16(11-8-15)21-13-3-6-19(21)23/h1-2,4-5,7-12H,3,6,13H2/b12-9+
InChIKeyMRSWTDKKJPRKRC-FMIVXFBMSA-N
XLogP4.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one (CID 8646864) is 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one is O=C(/C=C/c1ccccc1Br)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one?
The InChIKey is MRSWTDKKJPRKRC-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H16BrNO2/c20-17-5-2-1-4-14(17)9-12-18(22)15-7-10-16(11-8-15)21-13-3-6-19(21)23/h1-2,4-5,7-12H,3,6,13H2/b12-9+.
What are the key properties of 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one?
1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one has a molecular weight of 370.25 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 8646864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).