1-[5-bromo-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]ethanone

C14H14BrN3O2 — CID 86788049

IUPAC1-[5-bromo-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1NCc1nnc(C2CC2)o1
InChIInChI=1S/C14H14BrN3O2/c1-8(19)11-6-10(15)4-5-12(11)16-7-13-17-18-14(20-13)9-2-3-9/h4-6,9,16H,2-3,7H2,1H3
InChIKeyOSEUTGJARFNECV-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.52
Rot. Bonds5

About 1-[5-bromo-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]ethanone

1-[5-bromo-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]ethanone (PubChem CID 86788049) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 1-[5-bromo-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]ethanone
PubChem CID86788049
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name1-[5-bromo-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1NCc1nnc(C2CC2)o1
InChIInChI=1S/C14H14BrN3O2/c1-8(19)11-6-10(15)4-5-12(11)16-7-13-17-18-14(20-13)9-2-3-9/h4-6,9,16H,2-3,7H2,1H3
InChIKeyOSEUTGJARFNECV-UHFFFAOYSA-N
XLogP3.52
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]ethanone (CID 86788049) is 1-[5-bromo-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]ethanone is CC(=O)c1cc(Br)ccc1NCc1nnc(C2CC2)o1.
What is the InChIKey of 1-[5-bromo-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]ethanone?
The InChIKey is OSEUTGJARFNECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-8(19)11-6-10(15)4-5-12(11)16-7-13-17-18-14(20-13)9-2-3-9/h4-6,9,16H,2-3,7H2,1H3.
What are the key properties of 1-[5-bromo-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]ethanone?
1-[5-bromo-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]ethanone has a molecular weight of 336.19 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]phenyl]ethanone is sourced from PubChem (CID 86788049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).