3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C12H13BrN2O2 — CID 118713955

IUPAC3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCc1ccccc1)C1CC(Br)=NO1
InChIInChI=1S/C12H13BrN2O2/c13-11-8-10(17-15-11)12(16)14-7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,16)
InChIKeyUUQZCDQVJBUSKT-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.84
Rot. Bonds4

About 3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 118713955) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID118713955
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCc1ccccc1)C1CC(Br)=NO1
InChIInChI=1S/C12H13BrN2O2/c13-11-8-10(17-15-11)12(16)14-7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,16)
InChIKeyUUQZCDQVJBUSKT-UHFFFAOYSA-N
XLogP1.84
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 118713955) is 3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCCc1ccccc1)C1CC(Br)=NO1.
What is the InChIKey of 3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is UUQZCDQVJBUSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c13-11-8-10(17-15-11)12(16)14-7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,16).
What are the key properties of 3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 297.15 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 118713955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).