1-benzyl-3-bromopyrrolidin-2-one

C11H12BrNO — CID 10729590

IUPAC1-benzyl-3-bromopyrrolidin-2-one
SMILESO=C1C(Br)CCN1Cc1ccccc1
InChIInChI=1S/C11H12BrNO/c12-10-6-7-13(11(10)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyJDALTJHKFDANJI-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.18
Rot. Bonds2

About 1-benzyl-3-bromopyrrolidin-2-one

1-benzyl-3-bromopyrrolidin-2-one (PubChem CID 10729590) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 1-benzyl-3-bromopyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-bromopyrrolidin-2-one
PubChem CID10729590
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name1-benzyl-3-bromopyrrolidin-2-one
SMILESO=C1C(Br)CCN1Cc1ccccc1
InChIInChI=1S/C11H12BrNO/c12-10-6-7-13(11(10)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyJDALTJHKFDANJI-UHFFFAOYSA-N
XLogP2.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.18
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

1-(Phenylmethyl)-2,5-pyrrolidinedione
CID 95241
1-Benzyl-3-pyrrolidone
CID 79176
N-benzyl-2-bromoacetamide
CID 145664
1-benzyl-3-bromo-2,5-dihydro-1H-pyrrole-2,5-dione
CID 15628904
2-Pyrrolidinone, 1-((4-fluorophenyl)methyl)-
CID 3045446
N-benzyl-2-bromo-N-methylacetamide
CID 150681
1-Benzylpyrrolidine-2,3-dione
CID 11171472
N-Benzyl-2,3-dibromomaleimide
CID 3457221
(1-Benzylpiperidin-4-yl)-pyrrolidin-1-ylmethanone
CID 883949
N-Benzyl-2-bromopropanamide
CID 145880
N-Benzyl-2-bromo-2-methylpropanamide
CID 151608
1-Benzylpyrrolidine-2,4-dione
CID 10631496

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-bromopyrrolidin-2-one?
The IUPAC name of 1-benzyl-3-bromopyrrolidin-2-one (CID 10729590) is 1-benzyl-3-bromopyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3-bromopyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3-bromopyrrolidin-2-one is O=C1C(Br)CCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-bromopyrrolidin-2-one?
The InChIKey is JDALTJHKFDANJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c12-10-6-7-13(11(10)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 1-benzyl-3-bromopyrrolidin-2-one?
1-benzyl-3-bromopyrrolidin-2-one has a molecular weight of 254.13 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-bromopyrrolidin-2-one is sourced from PubChem (CID 10729590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).