5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole

C12H17BrN2O — CID 112571735

IUPAC5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole
SMILESBrc1noc(C2CCC3CCCCC3C2)n1
InChIInChI=1S/C12H17BrN2O/c13-12-14-11(16-15-12)10-6-5-8-3-1-2-4-9(8)7-10/h8-10H,1-7H2
InChIKeyAGIYCUDIRZFQJH-UHFFFAOYSA-N
MW285.19 g/mol
LogP3.91
Rot. Bonds1

About 5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole

5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole (PubChem CID 112571735) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole
PubChem CID112571735
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole
SMILESBrc1noc(C2CCC3CCCCC3C2)n1
InChIInChI=1S/C12H17BrN2O/c13-12-14-11(16-15-12)10-6-5-8-3-1-2-4-9(8)7-10/h8-10H,1-7H2
InChIKeyAGIYCUDIRZFQJH-UHFFFAOYSA-N
XLogP3.91
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole?
The IUPAC name of 5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole (CID 112571735) is 5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole is Brc1noc(C2CCC3CCCCC3C2)n1.
What is the InChIKey of 5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole?
The InChIKey is AGIYCUDIRZFQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c13-12-14-11(16-15-12)10-6-5-8-3-1-2-4-9(8)7-10/h8-10H,1-7H2.
What are the key properties of 5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole?
5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole has a molecular weight of 285.19 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-bromo-1,2,4-oxadiazole is sourced from PubChem (CID 112571735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).