5-(1-bromo-3-oxobutyl)pyrrolidin-2-one

C8H12BrNO2 — CID 141039551

IUPAC5-(1-bromo-3-oxobutyl)pyrrolidin-2-one
SMILESCC(=O)CC(Br)C1CCC(=O)N1
InChIInChI=1S/C8H12BrNO2/c1-5(11)4-6(9)7-2-3-8(12)10-7/h6-7H,2-4H2,1H3,(H,10,12)
InChIKeyGWVHDLXKJSPDPR-UHFFFAOYSA-N
MW234.09 g/mol
LogP1.01
Rot. Bonds3

About 5-(1-bromo-3-oxobutyl)pyrrolidin-2-one

5-(1-bromo-3-oxobutyl)pyrrolidin-2-one (PubChem CID 141039551) has the molecular formula C8H12BrNO2 and a molecular weight of 234.09 g/mol. Its IUPAC name is 5-(1-bromo-3-oxobutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-(1-bromo-3-oxobutyl)pyrrolidin-2-one
PubChem CID141039551
Molecular FormulaC8H12BrNO2
Molecular Weight234.09 g/mol
Exact Mass233.01
IUPAC Name5-(1-bromo-3-oxobutyl)pyrrolidin-2-one
SMILESCC(=O)CC(Br)C1CCC(=O)N1
InChIInChI=1S/C8H12BrNO2/c1-5(11)4-6(9)7-2-3-8(12)10-7/h6-7H,2-4H2,1H3,(H,10,12)
InChIKeyGWVHDLXKJSPDPR-UHFFFAOYSA-N
XLogP1.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 51.01
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 5-(1-bromo-3-oxobutyl)pyrrolidin-2-one?
The IUPAC name of 5-(1-bromo-3-oxobutyl)pyrrolidin-2-one (CID 141039551) is 5-(1-bromo-3-oxobutyl)pyrrolidin-2-one.
What is the SMILES notation for 5-(1-bromo-3-oxobutyl)pyrrolidin-2-one?
The canonical SMILES for 5-(1-bromo-3-oxobutyl)pyrrolidin-2-one is CC(=O)CC(Br)C1CCC(=O)N1.
What is the InChIKey of 5-(1-bromo-3-oxobutyl)pyrrolidin-2-one?
The InChIKey is GWVHDLXKJSPDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO2/c1-5(11)4-6(9)7-2-3-8(12)10-7/h6-7H,2-4H2,1H3,(H,10,12).
What are the key properties of 5-(1-bromo-3-oxobutyl)pyrrolidin-2-one?
5-(1-bromo-3-oxobutyl)pyrrolidin-2-one has a molecular weight of 234.09 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-3-oxobutyl)pyrrolidin-2-one is sourced from PubChem (CID 141039551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).