3-bromo-1-(3,5-dimethylpyrazin-2-yl)pyrrolidin-2-one

C10H12BrN3O — CID 18978732

IUPAC3-bromo-1-(3,5-dimethylpyrazin-2-yl)pyrrolidin-2-one
SMILESCc1cnc(N2CCC(Br)C2=O)c(C)n1
InChIInChI=1S/C10H12BrN3O/c1-6-5-12-9(7(2)13-6)14-4-3-8(11)10(14)15/h5,8H,3-4H2,1-2H3
InChIKeyXWMPVNXTHWADJK-UHFFFAOYSA-N
MW270.13 g/mol
LogP1.59
Rot. Bonds1

About 3-bromo-1-(3,5-dimethylpyrazin-2-yl)pyrrolidin-2-one

3-bromo-1-(3,5-dimethylpyrazin-2-yl)pyrrolidin-2-one (PubChem CID 18978732) has the molecular formula C10H12BrN3O and a molecular weight of 270.13 g/mol. Its IUPAC name is 3-bromo-1-(3,5-dimethylpyrazin-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(3,5-dimethylpyrazin-2-yl)pyrrolidin-2-one
PubChem CID18978732
Molecular FormulaC10H12BrN3O
Molecular Weight270.13 g/mol
Exact Mass269.02
IUPAC Name3-bromo-1-(3,5-dimethylpyrazin-2-yl)pyrrolidin-2-one
SMILESCc1cnc(N2CCC(Br)C2=O)c(C)n1
InChIInChI=1S/C10H12BrN3O/c1-6-5-12-9(7(2)13-6)14-4-3-8(11)10(14)15/h5,8H,3-4H2,1-2H3
InChIKeyXWMPVNXTHWADJK-UHFFFAOYSA-N
XLogP1.59
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,5-dimethylpyrazin-2-yl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(3,5-dimethylpyrazin-2-yl)pyrrolidin-2-one (CID 18978732) is 3-bromo-1-(3,5-dimethylpyrazin-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(3,5-dimethylpyrazin-2-yl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(3,5-dimethylpyrazin-2-yl)pyrrolidin-2-one is Cc1cnc(N2CCC(Br)C2=O)c(C)n1.
What is the InChIKey of 3-bromo-1-(3,5-dimethylpyrazin-2-yl)pyrrolidin-2-one?
The InChIKey is XWMPVNXTHWADJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O/c1-6-5-12-9(7(2)13-6)14-4-3-8(11)10(14)15/h5,8H,3-4H2,1-2H3.
What are the key properties of 3-bromo-1-(3,5-dimethylpyrazin-2-yl)pyrrolidin-2-one?
3-bromo-1-(3,5-dimethylpyrazin-2-yl)pyrrolidin-2-one has a molecular weight of 270.13 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3,5-dimethylpyrazin-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 18978732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).