3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one

C12H14BrNO2 — CID 163303332

IUPAC3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCc1ccc(C2(O)CCN(C)C2=O)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-8-3-4-9(7-10(8)13)12(16)5-6-14(2)11(12)15/h3-4,7,16H,5-6H2,1-2H3
InChIKeyUZSFTCBEOGSMHS-UHFFFAOYSA-N
MW284.15 g/mol
LogP1.81
Rot. Bonds1

About 3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one

3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 163303332) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID163303332
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCc1ccc(C2(O)CCN(C)C2=O)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-8-3-4-9(7-10(8)13)12(16)5-6-14(2)11(12)15/h3-4,7,16H,5-6H2,1-2H3
InChIKeyUZSFTCBEOGSMHS-UHFFFAOYSA-N
XLogP1.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one (CID 163303332) is 3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one is Cc1ccc(C2(O)CCN(C)C2=O)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is UZSFTCBEOGSMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8-3-4-9(7-10(8)13)12(16)5-6-14(2)11(12)15/h3-4,7,16H,5-6H2,1-2H3.
What are the key properties of 3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one?
3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 284.15 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 163303332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).