3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine

C15H15BrClN3O — CID 115565470

IUPAC3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
SMILESNC1C2CCC(C2)C1c1nc(-c2ccc(Cl)c(Br)c2)no1
InChIInChI=1S/C15H15BrClN3O/c16-10-6-9(3-4-11(10)17)14-19-15(21-20-14)12-7-1-2-8(5-7)13(12)18/h3-4,6-8,12-13H,1-2,5,18H2
InChIKeyVMOMNOJXZKKPKR-UHFFFAOYSA-N
MW368.66 g/mol
LogP3.99
Rot. Bonds2

About 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine

3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 115565470) has the molecular formula C15H15BrClN3O and a molecular weight of 368.66 g/mol. Its IUPAC name is 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
PubChem CID115565470
Molecular FormulaC15H15BrClN3O
Molecular Weight368.66 g/mol
Exact Mass367.01
IUPAC Name3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
SMILESNC1C2CCC(C2)C1c1nc(-c2ccc(Cl)c(Br)c2)no1
InChIInChI=1S/C15H15BrClN3O/c16-10-6-9(3-4-11(10)17)14-19-15(21-20-14)12-7-1-2-8(5-7)13(12)18/h3-4,6-8,12-13H,1-2,5,18H2
InChIKeyVMOMNOJXZKKPKR-UHFFFAOYSA-N
XLogP3.99
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.66
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine (CID 115565470) is 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine is NC1C2CCC(C2)C1c1nc(-c2ccc(Cl)c(Br)c2)no1.
What is the InChIKey of 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is VMOMNOJXZKKPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O/c16-10-6-9(3-4-11(10)17)14-19-15(21-20-14)12-7-1-2-8(5-7)13(12)18/h3-4,6-8,12-13H,1-2,5,18H2.
What are the key properties of 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 368.66 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 115565470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).