5-[(6-bromonaphthalen-2-yl)oxymethyl]-3-tert-butyl-1,2,4-oxadiazole

C17H17BrN2O2 — CID 112815994

IUPAC5-[(6-bromonaphthalen-2-yl)oxymethyl]-3-tert-butyl-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(COc2ccc3cc(Br)ccc3c2)n1
InChIInChI=1S/C17H17BrN2O2/c1-17(2,3)16-19-15(22-20-16)10-21-14-7-5-11-8-13(18)6-4-12(11)9-14/h4-9H,10H2,1-3H3
InChIKeyZRJDLVRMKFWOFM-UHFFFAOYSA-N
MW361.24 g/mol
LogP4.86
Rot. Bonds3

About 5-[(6-bromonaphthalen-2-yl)oxymethyl]-3-tert-butyl-1,2,4-oxadiazole

5-[(6-bromonaphthalen-2-yl)oxymethyl]-3-tert-butyl-1,2,4-oxadiazole (PubChem CID 112815994) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 5-[(6-bromonaphthalen-2-yl)oxymethyl]-3-tert-butyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(6-bromonaphthalen-2-yl)oxymethyl]-3-tert-butyl-1,2,4-oxadiazole
PubChem CID112815994
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name5-[(6-bromonaphthalen-2-yl)oxymethyl]-3-tert-butyl-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(COc2ccc3cc(Br)ccc3c2)n1
InChIInChI=1S/C17H17BrN2O2/c1-17(2,3)16-19-15(22-20-16)10-21-14-7-5-11-8-13(18)6-4-12(11)9-14/h4-9H,10H2,1-3H3
InChIKeyZRJDLVRMKFWOFM-UHFFFAOYSA-N
XLogP4.86
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromonaphthalen-2-yl)oxymethyl]-3-tert-butyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(6-bromonaphthalen-2-yl)oxymethyl]-3-tert-butyl-1,2,4-oxadiazole (CID 112815994) is 5-[(6-bromonaphthalen-2-yl)oxymethyl]-3-tert-butyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(6-bromonaphthalen-2-yl)oxymethyl]-3-tert-butyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(6-bromonaphthalen-2-yl)oxymethyl]-3-tert-butyl-1,2,4-oxadiazole is CC(C)(C)c1noc(COc2ccc3cc(Br)ccc3c2)n1.
What is the InChIKey of 5-[(6-bromonaphthalen-2-yl)oxymethyl]-3-tert-butyl-1,2,4-oxadiazole?
The InChIKey is ZRJDLVRMKFWOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-17(2,3)16-19-15(22-20-16)10-21-14-7-5-11-8-13(18)6-4-12(11)9-14/h4-9H,10H2,1-3H3.
What are the key properties of 5-[(6-bromonaphthalen-2-yl)oxymethyl]-3-tert-butyl-1,2,4-oxadiazole?
5-[(6-bromonaphthalen-2-yl)oxymethyl]-3-tert-butyl-1,2,4-oxadiazole has a molecular weight of 361.24 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromonaphthalen-2-yl)oxymethyl]-3-tert-butyl-1,2,4-oxadiazole is sourced from PubChem (CID 112815994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).