1-(bromomethyl)pyrrolidin-2-one

C5H8BrNO — CID 13266828

IUPAC1-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CCCN1CBr
InChIInChI=1S/C5H8BrNO/c6-4-7-3-1-2-5(7)8/h1-4H2
InChIKeyOYZVJRCGFYXEMW-UHFFFAOYSA-N
MW178.03 g/mol
LogP0.96
Rot. Bonds1

About 1-(bromomethyl)pyrrolidin-2-one

1-(bromomethyl)pyrrolidin-2-one (PubChem CID 13266828) has the molecular formula C5H8BrNO and a molecular weight of 178.03 g/mol. Its IUPAC name is 1-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(bromomethyl)pyrrolidin-2-one
PubChem CID13266828
Molecular FormulaC5H8BrNO
Molecular Weight178.03 g/mol
Exact Mass176.98
IUPAC Name1-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CCCN1CBr
InChIInChI=1S/C5H8BrNO/c6-4-7-3-1-2-5(7)8/h1-4H2
InChIKeyOYZVJRCGFYXEMW-UHFFFAOYSA-N
XLogP0.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.03
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-pyrrolidone
CID 13387
N-ethyl-2-pyrrolidone
CID 17595
2-Pyrrolidinone, 1-butyl-
CID 18984
2-Pyrrolidinone, 1-(chloromethyl)-
CID 2770497
2-Pyrrolidinone, 1-acetyl-
CID 70266
N-Isopropylbutyrolactam
CID 77392
1-Propyl-pyrrolidin-2-one
CID 566544
1-(Bromoacetyl)pyrrolidine
CID 11106188
1-(Prop-2-yn-1-yl)pyrrolidin-2-one
CID 12464313
(2-Oxopyrrolidin-1-yl)acetonitrile
CID 13229976
1-(~2~H_3_)Methyl(~2~H_6_)pyrrolidin-2-one
CID 16217555
3-Bromo-1-methylpyrrolidin-2-one
CID 11182954

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(bromomethyl)pyrrolidin-2-one (CID 13266828) is 1-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(bromomethyl)pyrrolidin-2-one is O=C1CCCN1CBr.
What is the InChIKey of 1-(bromomethyl)pyrrolidin-2-one?
The InChIKey is OYZVJRCGFYXEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNO/c6-4-7-3-1-2-5(7)8/h1-4H2.
What are the key properties of 1-(bromomethyl)pyrrolidin-2-one?
1-(bromomethyl)pyrrolidin-2-one has a molecular weight of 178.03 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 13266828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).