(5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one

C13H14BrNO — CID 57274916

IUPAC(5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one
SMILESC=C[C@@H]1CCC(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO/c1-2-12-7-8-13(16)15(12)9-10-3-5-11(14)6-4-10/h2-6,12H,1,7-9H2/t12-/m1/s1
InChIKeyJMSVSAPACKYXEU-GFCCVEGCSA-N
MW280.16 g/mol
LogP3.13
Rot. Bonds3

About (5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one

(5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one (PubChem CID 57274916) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is (5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one
PubChem CID57274916
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name(5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one
SMILESC=C[C@@H]1CCC(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO/c1-2-12-7-8-13(16)15(12)9-10-3-5-11(14)6-4-10/h2-6,12H,1,7-9H2/t12-/m1/s1
InChIKeyJMSVSAPACKYXEU-GFCCVEGCSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one?
The IUPAC name of (5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one (CID 57274916) is (5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one is C=C[C@@H]1CCC(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of (5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one?
The InChIKey is JMSVSAPACKYXEU-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-2-12-7-8-13(16)15(12)9-10-3-5-11(14)6-4-10/h2-6,12H,1,7-9H2/t12-/m1/s1.
What are the key properties of (5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one?
(5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one has a molecular weight of 280.16 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(4-bromophenyl)methyl]-5-ethenylpyrrolidin-2-one is sourced from PubChem (CID 57274916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).