3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one

C8H14BrNO2 — CID 83180918

IUPAC3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one
SMILESCC(CCO)N1CCC(Br)C1=O
InChIInChI=1S/C8H14BrNO2/c1-6(3-5-11)10-4-2-7(9)8(10)12/h6-7,11H,2-5H2,1H3
InChIKeyLPSHMOVIPPTAKY-UHFFFAOYSA-N
MW236.11 g/mol
LogP0.75
Rot. Bonds3

About 3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one

3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one (PubChem CID 83180918) has the molecular formula C8H14BrNO2 and a molecular weight of 236.11 g/mol. Its IUPAC name is 3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one
PubChem CID83180918
Molecular FormulaC8H14BrNO2
Molecular Weight236.11 g/mol
Exact Mass235.02
IUPAC Name3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one
SMILESCC(CCO)N1CCC(Br)C1=O
InChIInChI=1S/C8H14BrNO2/c1-6(3-5-11)10-4-2-7(9)8(10)12/h6-7,11H,2-5H2,1H3
InChIKeyLPSHMOVIPPTAKY-UHFFFAOYSA-N
XLogP0.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one (CID 83180918) is 3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one is CC(CCO)N1CCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one?
The InChIKey is LPSHMOVIPPTAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO2/c1-6(3-5-11)10-4-2-7(9)8(10)12/h6-7,11H,2-5H2,1H3.
What are the key properties of 3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one?
3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one has a molecular weight of 236.11 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 83180918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).