4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one

C13H16BrNO2 — CID 168506138

IUPAC4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cccc(CCO)c1
InChIInChI=1S/C13H16BrNO2/c14-8-11-7-13(17)15(9-11)12-3-1-2-10(6-12)4-5-16/h1-3,6,11,16H,4-5,7-9H2
InChIKeySKRJEZGVFKKRBQ-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.97
Rot. Bonds4

About 4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one

4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one (PubChem CID 168506138) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one
PubChem CID168506138
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cccc(CCO)c1
InChIInChI=1S/C13H16BrNO2/c14-8-11-7-13(17)15(9-11)12-3-1-2-10(6-12)4-5-16/h1-3,6,11,16H,4-5,7-9H2
InChIKeySKRJEZGVFKKRBQ-UHFFFAOYSA-N
XLogP1.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-1-[3-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168664094
4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 168504686
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
2-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]phenyl]acetic acid
CID 168664089
4-(bromomethyl)-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 168503684
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 168503934
4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168504407
4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one
CID 168505147
4-(bromomethyl)-1-[2-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168505915
1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505547
[1-[4-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683084
4-(bromomethyl)-1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-2-one
CID 168503520

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one (CID 168506138) is 4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one is O=C1CC(CBr)CN1c1cccc(CCO)c1.
What is the InChIKey of 4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one?
The InChIKey is SKRJEZGVFKKRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-8-11-7-13(17)15(9-11)12-3-1-2-10(6-12)4-5-16/h1-3,6,11,16H,4-5,7-9H2.
What are the key properties of 4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one has a molecular weight of 298.18 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168506138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).