1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one

C13H16BrNO2 — CID 168663110

IUPAC1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1CCc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO2/c14-12-3-1-2-10(6-12)4-5-15-8-11(9-16)7-13(15)17/h1-3,6,11,16H,4-5,7-9H2
InChIKeyHKJCGEQVJDMPAK-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.83
Rot. Bonds4

About 1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one

1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 168663110) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID168663110
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1CCc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO2/c14-12-3-1-2-10(6-12)4-5-15-8-11(9-16)7-13(15)17/h1-3,6,11,16H,4-5,7-9H2
InChIKeyHKJCGEQVJDMPAK-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(hydroxymethyl)-1-(2-quinoxalin-6-ylethyl)pyrrolidin-2-one
CID 168663108
4-(aminomethyl)-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 71683623
4-(hydroxymethyl)-1-(2-naphthalen-1-ylethyl)pyrrolidin-2-one
CID 168663115
4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168688652
1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670676
4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one
CID 82308154
1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168504969
4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168504956
4-(hydroxymethyl)-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-2-one
CID 168663095
4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one
CID 168505147
1-(3-chlorophenyl)-3-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 110413373
(4R)-1-[2-(3-chlorophenyl)ethyl]-4-(cyclopropylmethylamino)pyrrolidin-2-one
CID 26406990

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one (CID 168663110) is 1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one is O=C1CC(CO)CN1CCc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is HKJCGEQVJDMPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-12-3-1-2-10(6-12)4-5-15-8-11(9-16)7-13(15)17/h1-3,6,11,16H,4-5,7-9H2.
What are the key properties of 1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one?
1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 298.18 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 168663110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).