1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one

C9H16BrNO — CID 64995682

IUPAC1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one
SMILESCC(CBr)CN1CC(C)CC1=O
InChIInChI=1S/C9H16BrNO/c1-7-3-9(12)11(5-7)6-8(2)4-10/h7-8H,3-6H2,1-2H3
InChIKeySQNJUXFSVBRSDA-UHFFFAOYSA-N
MW234.14 g/mol
LogP1.89
Rot. Bonds3

About 1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one

1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one (PubChem CID 64995682) has the molecular formula C9H16BrNO and a molecular weight of 234.14 g/mol. Its IUPAC name is 1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one
PubChem CID64995682
Molecular FormulaC9H16BrNO
Molecular Weight234.14 g/mol
Exact Mass233.04
IUPAC Name1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one
SMILESCC(CBr)CN1CC(C)CC1=O
InChIInChI=1S/C9H16BrNO/c1-7-3-9(12)11(5-7)6-8(2)4-10/h7-8H,3-6H2,1-2H3
InChIKeySQNJUXFSVBRSDA-UHFFFAOYSA-N
XLogP1.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 51.89
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 1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one?
The IUPAC name of 1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one (CID 64995682) is 1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one is CC(CBr)CN1CC(C)CC1=O.
What is the InChIKey of 1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one?
The InChIKey is SQNJUXFSVBRSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO/c1-7-3-9(12)11(5-7)6-8(2)4-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one?
1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one has a molecular weight of 234.14 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one is sourced from PubChem (CID 64995682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).