5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one

C12H14BrNO — CID 104687060

IUPAC5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1cc(CC2CCC(=O)N2)ccc1Br
InChIInChI=1S/C12H14BrNO/c1-8-6-9(2-4-11(8)13)7-10-3-5-12(15)14-10/h2,4,6,10H,3,5,7H2,1H3,(H,14,15)
InChIKeyNWDWMJDOSAHWCW-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.58
Rot. Bonds2

About 5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one

5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 104687060) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID104687060
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1cc(CC2CCC(=O)N2)ccc1Br
InChIInChI=1S/C12H14BrNO/c1-8-6-9(2-4-11(8)13)7-10-3-5-12(15)14-10/h2,4,6,10H,3,5,7H2,1H3,(H,14,15)
InChIKeyNWDWMJDOSAHWCW-UHFFFAOYSA-N
XLogP2.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one (CID 104687060) is 5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one is Cc1cc(CC2CCC(=O)N2)ccc1Br.
What is the InChIKey of 5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is NWDWMJDOSAHWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-8-6-9(2-4-11(8)13)7-10-3-5-12(15)14-10/h2,4,6,10H,3,5,7H2,1H3,(H,14,15).
What are the key properties of 5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one?
5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 268.15 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 104687060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).