3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one

C16H14BrNO2 — CID 63788916

IUPAC3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one
SMILESO=C1C(Br)CCN1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H14BrNO2/c17-15-10-11-18(16(15)19)12-6-8-14(9-7-12)20-13-4-2-1-3-5-13/h1-9,15H,10-11H2
InChIKeyZIENUURMUVWWLH-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.98
Rot. Bonds3

About 3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one

3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one (PubChem CID 63788916) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one
PubChem CID63788916
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one
SMILESO=C1C(Br)CCN1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H14BrNO2/c17-15-10-11-18(16(15)19)12-6-8-14(9-7-12)20-13-4-2-1-3-5-13/h1-9,15H,10-11H2
InChIKeyZIENUURMUVWWLH-UHFFFAOYSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one (CID 63788916) is 3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one is O=C1C(Br)CCN1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one?
The InChIKey is ZIENUURMUVWWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-15-10-11-18(16(15)19)12-6-8-14(9-7-12)20-13-4-2-1-3-5-13/h1-9,15H,10-11H2.
What are the key properties of 3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one?
3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one has a molecular weight of 332.20 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 63788916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).