3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one

C9H16BrNO2 — CID 66108240

IUPAC3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one
SMILESCC(CCO)CN1CCC(Br)C1=O
InChIInChI=1S/C9H16BrNO2/c1-7(3-5-12)6-11-4-2-8(10)9(11)13/h7-8,12H,2-6H2,1H3
InChIKeyRRZOKQGQPPUSKG-UHFFFAOYSA-N
MW250.14 g/mol
LogP1.00
Rot. Bonds4

About 3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one

3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one (PubChem CID 66108240) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is 3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one
PubChem CID66108240
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Name3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one
SMILESCC(CCO)CN1CCC(Br)C1=O
InChIInChI=1S/C9H16BrNO2/c1-7(3-5-12)6-11-4-2-8(10)9(11)13/h7-8,12H,2-6H2,1H3
InChIKeyRRZOKQGQPPUSKG-UHFFFAOYSA-N
XLogP1.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 51.00
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-hydroxy-2-methylbutyl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one (CID 66108240) is 3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one is CC(CCO)CN1CCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one?
The InChIKey is RRZOKQGQPPUSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO2/c1-7(3-5-12)6-11-4-2-8(10)9(11)13/h7-8,12H,2-6H2,1H3.
What are the key properties of 3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one?
3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one has a molecular weight of 250.14 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 66108240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).