1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one

C12H14BrNO — CID 164596581

IUPAC1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cccc(CBr)c1
InChIInChI=1S/C12H14BrNO/c13-8-10-3-1-4-11(7-10)9-14-6-2-5-12(14)15/h1,3-4,7H,2,5-6,8-9H2
InChIKeyYNHBMKNPQOYPKL-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.70
Rot. Bonds3

About 1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one

1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 164596581) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID164596581
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cccc(CBr)c1
InChIInChI=1S/C12H14BrNO/c13-8-10-3-1-4-11(7-10)9-14-6-2-5-12(14)15/h1,3-4,7H,2,5-6,8-9H2
InChIKeyYNHBMKNPQOYPKL-UHFFFAOYSA-N
XLogP2.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.70
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-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
1-[[3-(diethylaminomethyl)phenyl]methyl]pyrrolidin-2-one
CID 70502811
1-[(3-ethylphenyl)methyl]piperidin-2-one
CID 70929088
1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one
CID 166828604
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 55031427
1-[(3-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38387385
1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111052786
N-[(4-bromophenyl)methyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9159383
2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-phenylguanidine
CID 110915327
trans-(1R,2R)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131992
N-(2-benzamidoethyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 38231106

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one (CID 164596581) is 1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1cccc(CBr)c1.
What is the InChIKey of 1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is YNHBMKNPQOYPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c13-8-10-3-1-4-11(7-10)9-14-6-2-5-12(14)15/h1,3-4,7H,2,5-6,8-9H2.
What are the key properties of 1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one?
1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 268.15 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 164596581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).