3-bromo-1-(2-hydroxy-2,4-dimethylpentyl)pyrrolidin-2-one

C11H20BrNO2 — CID 66172469

IUPAC3-bromo-1-(2-hydroxy-2,4-dimethylpentyl)pyrrolidin-2-one
SMILESCC(C)CC(C)(O)CN1CCC(Br)C1=O
InChIInChI=1S/C11H20BrNO2/c1-8(2)6-11(3,15)7-13-5-4-9(12)10(13)14/h8-9,15H,4-7H2,1-3H3
InChIKeyKRTBCKUWLRPYBN-UHFFFAOYSA-N
MW278.19 g/mol
LogP1.78
Rot. Bonds4

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

3-bromo-1-(2-hydroxy-2,4-dimethylpentyl)pyrrolidin-2-one (PubChem CID 66172469) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 3-bromo-1-(2-hydroxy-2,4-dimethylpentyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2-hydroxy-2,4-dimethylpentyl)pyrrolidin-2-one
PubChem CID66172469
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC Name3-bromo-1-(2-hydroxy-2,4-dimethylpentyl)pyrrolidin-2-one
SMILESCC(C)CC(C)(O)CN1CCC(Br)C1=O
InChIInChI=1S/C11H20BrNO2/c1-8(2)6-11(3,15)7-13-5-4-9(12)10(13)14/h8-9,15H,4-7H2,1-3H3
InChIKeyKRTBCKUWLRPYBN-UHFFFAOYSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 51.78
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-(2-hydroxy-2,4-dimethylpentyl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(2-hydroxy-2,4-dimethylpentyl)pyrrolidin-2-one (CID 66172469) is 3-bromo-1-(2-hydroxy-2,4-dimethylpentyl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(2-hydroxy-2,4-dimethylpentyl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(2-hydroxy-2,4-dimethylpentyl)pyrrolidin-2-one is CC(C)CC(C)(O)CN1CCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-(2-hydroxy-2,4-dimethylpentyl)pyrrolidin-2-one?
The InChIKey is KRTBCKUWLRPYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2/c1-8(2)6-11(3,15)7-13-5-4-9(12)10(13)14/h8-9,15H,4-7H2,1-3H3.
What are the key properties of 3-bromo-1-(2-hydroxy-2,4-dimethylpentyl)pyrrolidin-2-one?
3-bromo-1-(2-hydroxy-2,4-dimethylpentyl)pyrrolidin-2-one has a molecular weight of 278.19 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-hydroxy-2,4-dimethylpentyl)pyrrolidin-2-one is sourced from PubChem (CID 66172469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).