2-bromo-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butanamide

C9H12BrN3O2 — CID 62854477

IUPAC2-bromo-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butanamide
SMILESCCC(Br)C(=O)Nc1nnc(C2CC2)o1
InChIInChI=1S/C9H12BrN3O2/c1-2-6(10)7(14)11-9-13-12-8(15-9)5-3-4-5/h5-6H,2-4H2,1H3,(H,11,13,14)
InChIKeyITKRPUWDAOWWRJ-UHFFFAOYSA-N
MW274.12 g/mol
LogP2.06
Rot. Bonds4

About 2-bromo-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butanamide

2-bromo-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butanamide (PubChem CID 62854477) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 2-bromo-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-bromo-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butanamide
PubChem CID62854477
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name2-bromo-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butanamide
SMILESCCC(Br)C(=O)Nc1nnc(C2CC2)o1
InChIInChI=1S/C9H12BrN3O2/c1-2-6(10)7(14)11-9-13-12-8(15-9)5-3-4-5/h5-6H,2-4H2,1H3,(H,11,13,14)
InChIKeyITKRPUWDAOWWRJ-UHFFFAOYSA-N
XLogP2.06
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 52.06
H-Bond Donors ≤ 51
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 2-bromo-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butanamide?
The IUPAC name of 2-bromo-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butanamide (CID 62854477) is 2-bromo-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butanamide.
What is the SMILES notation for 2-bromo-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butanamide?
The canonical SMILES for 2-bromo-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butanamide is CCC(Br)C(=O)Nc1nnc(C2CC2)o1.
What is the InChIKey of 2-bromo-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butanamide?
The InChIKey is ITKRPUWDAOWWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c1-2-6(10)7(14)11-9-13-12-8(15-9)5-3-4-5/h5-6H,2-4H2,1H3,(H,11,13,14).
What are the key properties of 2-bromo-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butanamide?
2-bromo-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butanamide has a molecular weight of 274.12 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butanamide is sourced from PubChem (CID 62854477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).