2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile

C14H15BrN2O — CID 114880867

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1N1CCOC2CCCC21
InChIInChI=1S/C14H15BrN2O/c15-11-3-1-4-12(10(11)9-16)17-7-8-18-14-6-2-5-13(14)17/h1,3-4,13-14H,2,5-8H2
InChIKeyDAZRKOFPPBCESG-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.08
Rot. Bonds1

About 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile (PubChem CID 114880867) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile
PubChem CID114880867
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1N1CCOC2CCCC21
InChIInChI=1S/C14H15BrN2O/c15-11-3-1-4-12(10(11)9-16)17-7-8-18-14-6-2-5-13(14)17/h1,3-4,13-14H,2,5-8H2
InChIKeyDAZRKOFPPBCESG-UHFFFAOYSA-N
XLogP3.08
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile (CID 114880867) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile is N#Cc1c(Br)cccc1N1CCOC2CCCC21.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile?
The InChIKey is DAZRKOFPPBCESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c15-11-3-1-4-12(10(11)9-16)17-7-8-18-14-6-2-5-13(14)17/h1,3-4,13-14H,2,5-8H2.
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile has a molecular weight of 307.19 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile is sourced from PubChem (CID 114880867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).