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

C13H12BrNO2 — CID 122178926

IUPAC1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-2-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCCC1=O
InChIInChI=1S/C13H12BrNO2/c14-11-6-3-10(4-7-11)5-8-13(17)15-9-1-2-12(15)16/h3-8H,1-2,9H2/b8-5+
InChIKeyAQPRPWQVWYSAKI-VMPITWQZSA-N
MW294.15 g/mol
LogP2.61
Rot. Bonds2

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

1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-2-one (PubChem CID 122178926) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-2-one
PubChem CID122178926
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-2-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCCC1=O
InChIInChI=1S/C13H12BrNO2/c14-11-6-3-10(4-7-11)5-8-13(17)15-9-1-2-12(15)16/h3-8H,1-2,9H2/b8-5+
InChIKeyAQPRPWQVWYSAKI-VMPITWQZSA-N
XLogP2.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-2-one?
The IUPAC name of 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-2-one (CID 122178926) is 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-2-one is O=C(/C=C/c1ccc(Br)cc1)N1CCCC1=O.
What is the InChIKey of 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-2-one?
The InChIKey is AQPRPWQVWYSAKI-VMPITWQZSA-N. The full InChI is InChI=1S/C13H12BrNO2/c14-11-6-3-10(4-7-11)5-8-13(17)15-9-1-2-12(15)16/h3-8H,1-2,9H2/b8-5+.
What are the key properties of 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-2-one?
1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-2-one has a molecular weight of 294.15 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-2-one is sourced from PubChem (CID 122178926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).