3-bromo-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]pyrrolidin-2-one

C10H13BrN2O2 — CID 130619913

IUPAC3-bromo-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]pyrrolidin-2-one
SMILESCc1nc(C)c(CN2CCC(Br)C2=O)o1
InChIInChI=1S/C10H13BrN2O2/c1-6-9(15-7(2)12-6)5-13-4-3-8(11)10(13)14/h8H,3-5H2,1-2H3
InChIKeyYBKRMVLKCYQEJK-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.79
Rot. Bonds2

About 3-bromo-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]pyrrolidin-2-one

3-bromo-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]pyrrolidin-2-one (PubChem CID 130619913) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is 3-bromo-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]pyrrolidin-2-one
PubChem CID130619913
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Name3-bromo-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]pyrrolidin-2-one
SMILESCc1nc(C)c(CN2CCC(Br)C2=O)o1
InChIInChI=1S/C10H13BrN2O2/c1-6-9(15-7(2)12-6)5-13-4-3-8(11)10(13)14/h8H,3-5H2,1-2H3
InChIKeyYBKRMVLKCYQEJK-UHFFFAOYSA-N
XLogP1.79
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.79
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-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]pyrrolidin-2-one (CID 130619913) is 3-bromo-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]pyrrolidin-2-one is Cc1nc(C)c(CN2CCC(Br)C2=O)o1.
What is the InChIKey of 3-bromo-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]pyrrolidin-2-one?
The InChIKey is YBKRMVLKCYQEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-6-9(15-7(2)12-6)5-13-4-3-8(11)10(13)14/h8H,3-5H2,1-2H3.
What are the key properties of 3-bromo-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]pyrrolidin-2-one?
3-bromo-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]pyrrolidin-2-one has a molecular weight of 273.13 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 130619913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).