3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole

C15H13BrN4O2 — CID 166235865

IUPAC3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cc2noc([C@@H]3C[C@H]3c3ccc(Br)cc3)n2)no1
InChIInChI=1S/C15H13BrN4O2/c1-8-17-13(19-21-8)7-14-18-15(22-20-14)12-6-11(12)9-2-4-10(16)5-3-9/h2-5,11-12H,6-7H2,1H3/t11-,12+/m0/s1
InChIKeyYLJRCPPXOGOEMP-NWDGAFQWSA-N
MW361.20 g/mol
LogP3.39
Rot. Bonds4

About 3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole

3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 166235865) has the molecular formula C15H13BrN4O2 and a molecular weight of 361.20 g/mol. Its IUPAC name is 3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID166235865
Molecular FormulaC15H13BrN4O2
Molecular Weight361.20 g/mol
Exact Mass360.02
IUPAC Name3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cc2noc([C@@H]3C[C@H]3c3ccc(Br)cc3)n2)no1
InChIInChI=1S/C15H13BrN4O2/c1-8-17-13(19-21-8)7-14-18-15(22-20-14)12-6-11(12)9-2-4-10(16)5-3-9/h2-5,11-12H,6-7H2,1H3/t11-,12+/m0/s1
InChIKeyYLJRCPPXOGOEMP-NWDGAFQWSA-N
XLogP3.39
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 166235865) is 3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(Cc2noc([C@@H]3C[C@H]3c3ccc(Br)cc3)n2)no1.
What is the InChIKey of 3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is YLJRCPPXOGOEMP-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H13BrN4O2/c1-8-17-13(19-21-8)7-14-18-15(22-20-14)12-6-11(12)9-2-4-10(16)5-3-9/h2-5,11-12H,6-7H2,1H3/t11-,12+/m0/s1.
What are the key properties of 3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 361.20 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 166235865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).