3-bromo-1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-2-one

C10H13BrN2O2 — CID 106376506

IUPAC3-bromo-1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-2-one
SMILESCc1cnc(CN2CCCC(Br)C2=O)o1
InChIInChI=1S/C10H13BrN2O2/c1-7-5-12-9(15-7)6-13-4-2-3-8(11)10(13)14/h5,8H,2-4,6H2,1H3
InChIKeyYYEPZVWEBZAGBN-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.87
Rot. Bonds2

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

3-bromo-1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-2-one (PubChem CID 106376506) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is 3-bromo-1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-2-one
PubChem CID106376506
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Name3-bromo-1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-2-one
SMILESCc1cnc(CN2CCCC(Br)C2=O)o1
InChIInChI=1S/C10H13BrN2O2/c1-7-5-12-9(15-7)6-13-4-2-3-8(11)10(13)14/h5,8H,2-4,6H2,1H3
InChIKeyYYEPZVWEBZAGBN-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
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-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-2-one?
The IUPAC name of 3-bromo-1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-2-one (CID 106376506) is 3-bromo-1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-2-one.
What is the SMILES notation for 3-bromo-1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-2-one?
The canonical SMILES for 3-bromo-1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-2-one is Cc1cnc(CN2CCCC(Br)C2=O)o1.
What is the InChIKey of 3-bromo-1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-2-one?
The InChIKey is YYEPZVWEBZAGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-7-5-12-9(15-7)6-13-4-2-3-8(11)10(13)14/h5,8H,2-4,6H2,1H3.
What are the key properties of 3-bromo-1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-2-one?
3-bromo-1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-2-one has a molecular weight of 273.13 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-2-one is sourced from PubChem (CID 106376506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).