3-bromo-1-(1-hydroxy-3-methylpentan-3-yl)pyrrolidin-2-one

C10H18BrNO2 — CID 106172630

IUPAC3-bromo-1-(1-hydroxy-3-methylpentan-3-yl)pyrrolidin-2-one
SMILESCCC(C)(CCO)N1CCC(Br)C1=O
InChIInChI=1S/C10H18BrNO2/c1-3-10(2,5-7-13)12-6-4-8(11)9(12)14/h8,13H,3-7H2,1-2H3
InChIKeyCAGZTDOAJDQNJD-UHFFFAOYSA-N
MW264.16 g/mol
LogP1.53
Rot. Bonds4

About 3-bromo-1-(1-hydroxy-3-methylpentan-3-yl)pyrrolidin-2-one

3-bromo-1-(1-hydroxy-3-methylpentan-3-yl)pyrrolidin-2-one (PubChem CID 106172630) has the molecular formula C10H18BrNO2 and a molecular weight of 264.16 g/mol. Its IUPAC name is 3-bromo-1-(1-hydroxy-3-methylpentan-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(1-hydroxy-3-methylpentan-3-yl)pyrrolidin-2-one
PubChem CID106172630
Molecular FormulaC10H18BrNO2
Molecular Weight264.16 g/mol
Exact Mass263.05
IUPAC Name3-bromo-1-(1-hydroxy-3-methylpentan-3-yl)pyrrolidin-2-one
SMILESCCC(C)(CCO)N1CCC(Br)C1=O
InChIInChI=1S/C10H18BrNO2/c1-3-10(2,5-7-13)12-6-4-8(11)9(12)14/h8,13H,3-7H2,1-2H3
InChIKeyCAGZTDOAJDQNJD-UHFFFAOYSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 51.53
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-(1-hydroxy-3-methylpentan-3-yl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(1-hydroxy-3-methylpentan-3-yl)pyrrolidin-2-one (CID 106172630) is 3-bromo-1-(1-hydroxy-3-methylpentan-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(1-hydroxy-3-methylpentan-3-yl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(1-hydroxy-3-methylpentan-3-yl)pyrrolidin-2-one is CCC(C)(CCO)N1CCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-(1-hydroxy-3-methylpentan-3-yl)pyrrolidin-2-one?
The InChIKey is CAGZTDOAJDQNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO2/c1-3-10(2,5-7-13)12-6-4-8(11)9(12)14/h8,13H,3-7H2,1-2H3.
What are the key properties of 3-bromo-1-(1-hydroxy-3-methylpentan-3-yl)pyrrolidin-2-one?
3-bromo-1-(1-hydroxy-3-methylpentan-3-yl)pyrrolidin-2-one has a molecular weight of 264.16 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(1-hydroxy-3-methylpentan-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 106172630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).