3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one

C10H18BrNO — CID 64584028

IUPAC3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one
SMILESCC(C)C(C)CN1CCC(Br)C1=O
InChIInChI=1S/C10H18BrNO/c1-7(2)8(3)6-12-5-4-9(11)10(12)13/h7-9H,4-6H2,1-3H3
InChIKeyWBKAJOLJPATKQZ-UHFFFAOYSA-N
MW248.16 g/mol
LogP2.27
Rot. Bonds3

About 3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one

3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one (PubChem CID 64584028) has the molecular formula C10H18BrNO and a molecular weight of 248.16 g/mol. Its IUPAC name is 3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one
PubChem CID64584028
Molecular FormulaC10H18BrNO
Molecular Weight248.16 g/mol
Exact Mass247.06
IUPAC Name3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one
SMILESCC(C)C(C)CN1CCC(Br)C1=O
InChIInChI=1S/C10H18BrNO/c1-7(2)8(3)6-12-5-4-9(11)10(12)13/h7-9H,4-6H2,1-3H3
InChIKeyWBKAJOLJPATKQZ-UHFFFAOYSA-N
XLogP2.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.27
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-(2,3-dimethylbutyl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one (CID 64584028) is 3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one is CC(C)C(C)CN1CCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one?
The InChIKey is WBKAJOLJPATKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO/c1-7(2)8(3)6-12-5-4-9(11)10(12)13/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one?
3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one has a molecular weight of 248.16 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 64584028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).