N-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide

C11H11BrN2O2 — CID 118713954

IUPACN-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccccc1)C1CC(Br)=NO1
InChIInChI=1S/C11H11BrN2O2/c12-10-6-9(16-14-10)11(15)13-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,15)
InChIKeyYGMLVQUVJVKGMK-UHFFFAOYSA-N
MW283.12 g/mol
LogP1.80
Rot. Bonds3

About N-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide

N-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 118713954) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is N-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID118713954
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC NameN-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccccc1)C1CC(Br)=NO1
InChIInChI=1S/C11H11BrN2O2/c12-10-6-9(16-14-10)11(15)13-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,15)
InChIKeyYGMLVQUVJVKGMK-UHFFFAOYSA-N
XLogP1.80
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 118713954) is N-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1ccccc1)C1CC(Br)=NO1.
What is the InChIKey of N-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YGMLVQUVJVKGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c12-10-6-9(16-14-10)11(15)13-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,15).
What are the key properties of N-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 283.12 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 118713954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).