4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one

C12H14BrNO2 — CID 168504407

IUPAC4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
SMILESCc1cc(N2CC(CBr)CC2=O)ccc1O
InChIInChI=1S/C12H14BrNO2/c1-8-4-10(2-3-11(8)15)14-7-9(6-13)5-12(14)16/h2-4,9,15H,5-7H2,1H3
InChIKeyMQDBXSDVMSHUOW-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.45
Rot. Bonds2

About 4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one

4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one (PubChem CID 168504407) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
PubChem CID168504407
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
SMILESCc1cc(N2CC(CBr)CC2=O)ccc1O
InChIInChI=1S/C12H14BrNO2/c1-8-4-10(2-3-11(8)15)14-7-9(6-13)5-12(14)16/h2-4,9,15H,5-7H2,1H3
InChIKeyMQDBXSDVMSHUOW-UHFFFAOYSA-N
XLogP2.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.45
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-hydroxy-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168702485
4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one
CID 168505534
4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one
CID 168504409
4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 168504686
4-(bromomethyl)-1-(2-hydroxy-4-methylphenyl)pyrrolidin-2-one
CID 168504445
4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 168504300
1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505547
4-(bromomethyl)-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168504461
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
1-(3-amino-4-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662678
4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one
CID 168504141
N-[4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chlorophenyl]acetamide
CID 168503717

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one (CID 168504407) is 4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one is Cc1cc(N2CC(CBr)CC2=O)ccc1O.
What is the InChIKey of 4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one?
The InChIKey is MQDBXSDVMSHUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8-4-10(2-3-11(8)15)14-7-9(6-13)5-12(14)16/h2-4,9,15H,5-7H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one has a molecular weight of 284.15 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168504407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).