3-bromo-1-propan-2-ylpyrrolidin-2-one

C7H12BrNO — CID 63788047

IUPAC3-bromo-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CCC(Br)C1=O
InChIInChI=1S/C7H12BrNO/c1-5(2)9-4-3-6(8)7(9)10/h5-6H,3-4H2,1-2H3
InChIKeyCHQRTHCYGHJYQY-UHFFFAOYSA-N
MW206.08 g/mol
LogP1.39
Rot. Bonds1

About 3-bromo-1-propan-2-ylpyrrolidin-2-one

3-bromo-1-propan-2-ylpyrrolidin-2-one (PubChem CID 63788047) has the molecular formula C7H12BrNO and a molecular weight of 206.08 g/mol. Its IUPAC name is 3-bromo-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-propan-2-ylpyrrolidin-2-one
PubChem CID63788047
Molecular FormulaC7H12BrNO
Molecular Weight206.08 g/mol
Exact Mass205.01
IUPAC Name3-bromo-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CCC(Br)C1=O
InChIInChI=1S/C7H12BrNO/c1-5(2)9-4-3-6(8)7(9)10/h5-6H,3-4H2,1-2H3
InChIKeyCHQRTHCYGHJYQY-UHFFFAOYSA-N
XLogP1.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.08
LogP ≤ 51.39
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-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 3-bromo-1-propan-2-ylpyrrolidin-2-one (CID 63788047) is 3-bromo-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is CHQRTHCYGHJYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO/c1-5(2)9-4-3-6(8)7(9)10/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-bromo-1-propan-2-ylpyrrolidin-2-one?
3-bromo-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 206.08 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 63788047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).