3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile

C15H17BrN2O — CID 102815964

IUPAC3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc(N2CCOC3CCCCC32)c1
InChIInChI=1S/C15H17BrN2O/c16-12-7-11(10-17)8-13(9-12)18-5-6-19-15-4-2-1-3-14(15)18/h7-9,14-15H,1-6H2
InChIKeySOGASNPRUOINQK-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.47
Rot. Bonds1

About 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile

3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile (PubChem CID 102815964) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile.

Molecular Properties

Compound Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile
PubChem CID102815964
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc(N2CCOC3CCCCC32)c1
InChIInChI=1S/C15H17BrN2O/c16-12-7-11(10-17)8-13(9-12)18-5-6-19-15-4-2-1-3-14(15)18/h7-9,14-15H,1-6H2
InChIKeySOGASNPRUOINQK-UHFFFAOYSA-N
XLogP3.47
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile?
The IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile (CID 102815964) is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile.
What is the SMILES notation for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile?
The canonical SMILES for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile is N#Cc1cc(Br)cc(N2CCOC3CCCCC32)c1.
What is the InChIKey of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile?
The InChIKey is SOGASNPRUOINQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c16-12-7-11(10-17)8-13(9-12)18-5-6-19-15-4-2-1-3-14(15)18/h7-9,14-15H,1-6H2.
What are the key properties of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile?
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile has a molecular weight of 321.22 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile is sourced from PubChem (CID 102815964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).