3-bromo-1-(3-ethylpentan-3-yl)pyrrolidin-2-one

C11H20BrNO — CID 65043772

IUPAC3-bromo-1-(3-ethylpentan-3-yl)pyrrolidin-2-one
SMILESCCC(CC)(CC)N1CCC(Br)C1=O
InChIInChI=1S/C11H20BrNO/c1-4-11(5-2,6-3)13-8-7-9(12)10(13)14/h9H,4-8H2,1-3H3
InChIKeyUJQKOSNTWHCKIA-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.95
Rot. Bonds4

About 3-bromo-1-(3-ethylpentan-3-yl)pyrrolidin-2-one

3-bromo-1-(3-ethylpentan-3-yl)pyrrolidin-2-one (PubChem CID 65043772) has the molecular formula C11H20BrNO and a molecular weight of 262.19 g/mol. Its IUPAC name is 3-bromo-1-(3-ethylpentan-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(3-ethylpentan-3-yl)pyrrolidin-2-one
PubChem CID65043772
Molecular FormulaC11H20BrNO
Molecular Weight262.19 g/mol
Exact Mass261.07
IUPAC Name3-bromo-1-(3-ethylpentan-3-yl)pyrrolidin-2-one
SMILESCCC(CC)(CC)N1CCC(Br)C1=O
InChIInChI=1S/C11H20BrNO/c1-4-11(5-2,6-3)13-8-7-9(12)10(13)14/h9H,4-8H2,1-3H3
InChIKeyUJQKOSNTWHCKIA-UHFFFAOYSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-ethylpentan-3-yl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(3-ethylpentan-3-yl)pyrrolidin-2-one (CID 65043772) is 3-bromo-1-(3-ethylpentan-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(3-ethylpentan-3-yl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(3-ethylpentan-3-yl)pyrrolidin-2-one is CCC(CC)(CC)N1CCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-(3-ethylpentan-3-yl)pyrrolidin-2-one?
The InChIKey is UJQKOSNTWHCKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO/c1-4-11(5-2,6-3)13-8-7-9(12)10(13)14/h9H,4-8H2,1-3H3.
What are the key properties of 3-bromo-1-(3-ethylpentan-3-yl)pyrrolidin-2-one?
3-bromo-1-(3-ethylpentan-3-yl)pyrrolidin-2-one has a molecular weight of 262.19 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-ethylpentan-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 65043772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).