3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one

C12H18BrN3O — CID 80679392

IUPAC3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(N2CCC(CBr)C2)c1=O
InChIInChI=1S/C12H18BrN3O/c1-9(2)16-6-4-14-11(12(16)17)15-5-3-10(7-13)8-15/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKeyJFMXWWKELXTHPI-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.05
Rot. Bonds3

About 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one

3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one (PubChem CID 80679392) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one
PubChem CID80679392
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(N2CCC(CBr)C2)c1=O
InChIInChI=1S/C12H18BrN3O/c1-9(2)16-6-4-14-11(12(16)17)15-5-3-10(7-13)8-15/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKeyJFMXWWKELXTHPI-UHFFFAOYSA-N
XLogP2.05
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one (CID 80679392) is 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(N2CCC(CBr)C2)c1=O.
What is the InChIKey of 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one?
The InChIKey is JFMXWWKELXTHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-9(2)16-6-4-14-11(12(16)17)15-5-3-10(7-13)8-15/h4,6,9-10H,3,5,7-8H2,1-2H3.
What are the key properties of 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one?
3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one has a molecular weight of 300.20 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 80679392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).