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

C12H14BrNO — CID 168504686

IUPAC4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCc1cccc(N2CC(CBr)CC2=O)c1
InChIInChI=1S/C12H14BrNO/c1-9-3-2-4-11(5-9)14-8-10(7-13)6-12(14)15/h2-5,10H,6-8H2,1H3
InChIKeyQXMGCKUHDDRWKO-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.74
Rot. Bonds2

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

4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one (PubChem CID 168504686) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
PubChem CID168504686
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCc1cccc(N2CC(CBr)CC2=O)c1
InChIInChI=1S/C12H14BrNO/c1-9-3-2-4-11(5-9)14-8-10(7-13)6-12(14)15/h2-5,10H,6-8H2,1H3
InChIKeyQXMGCKUHDDRWKO-UHFFFAOYSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 168503684
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168504407
4-(bromomethyl)-1-[3-(2-hydroxyethyl)phenyl]pyrrolidin-2-one
CID 168506138
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 168503934
4-(bromomethyl)-1-(2-hydroxy-4-methylphenyl)pyrrolidin-2-one
CID 168504445
4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one
CID 168504409
4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one
CID 168503911
1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120547
4-(bromomethyl)-1-(2-bromo-3-methylphenyl)pyrrolidin-2-one
CID 168504687
4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 168504300
1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505547

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one (CID 168504686) is 4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one is Cc1cccc(N2CC(CBr)CC2=O)c1.
What is the InChIKey of 4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one?
The InChIKey is QXMGCKUHDDRWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-9-3-2-4-11(5-9)14-8-10(7-13)6-12(14)15/h2-5,10H,6-8H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one has a molecular weight of 268.15 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168504686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).