1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one

C13H16BrNO2 — CID 63101038

IUPAC1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(CCOc2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrNO2/c1-10-8-13(16)15(9-10)6-7-17-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyZQHRGFVKNMQWAS-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.70
Rot. Bonds4

About 1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one

1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one (PubChem CID 63101038) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one
PubChem CID63101038
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(CCOc2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrNO2/c1-10-8-13(16)15(9-10)6-7-17-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyZQHRGFVKNMQWAS-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-bromophenoxy)ethyl]-3-methyl-3,4-dihydro-2H-quinoline
CID 63458022
1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180667
1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 64878616
1-(2-methoxyethyl)-4-methylpyrrolidin-2-one
CID 89120787
1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile
CID 116820340
2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513805
1-[2-[2-(aminomethyl)phenoxy]ethyl]-4-methylpyrrolidin-2-one
CID 63103704
1-[2-(2-acetylphenoxy)ethyl]-4-methylpyrrolidin-2-one
CID 63102457
1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione
CID 66062841
4-[2-(4-bromophenoxy)ethyl]morpholine-3,5-dione
CID 54970412
methyl 1-[2-(4-methoxyphenoxy)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693454
3-[2-(4-bromophenoxy)ethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2421484

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one (CID 63101038) is 1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one is CC1CC(=O)N(CCOc2ccc(Br)cc2)C1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one?
The InChIKey is ZQHRGFVKNMQWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-10-8-13(16)15(9-10)6-7-17-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one?
1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one has a molecular weight of 298.18 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 63101038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).