4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile

C15H18N2O — CID 10606610

IUPAC4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile
SMILESN#Cc1ccc(C2NC[C@H]3CCCC[C@@H]3O2)cc1
InChIInChI=1S/C15H18N2O/c16-9-11-5-7-12(8-6-11)15-17-10-13-3-1-2-4-14(13)18-15/h5-8,13-15,17H,1-4,10H2/t13-,14+,15?/m1/s1
InChIKeyCVORWLFZJIYMJW-GNXJLENFSA-N
MW242.32 g/mol
LogP2.74
Rot. Bonds1

About 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile

4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile (PubChem CID 10606610) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile
PubChem CID10606610
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile
SMILESN#Cc1ccc(C2NC[C@H]3CCCC[C@@H]3O2)cc1
InChIInChI=1S/C15H18N2O/c16-9-11-5-7-12(8-6-11)15-17-10-13-3-1-2-4-14(13)18-15/h5-8,13-15,17H,1-4,10H2/t13-,14+,15?/m1/s1
InChIKeyCVORWLFZJIYMJW-GNXJLENFSA-N
XLogP2.74
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile?
The IUPAC name of 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile (CID 10606610) is 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile?
The canonical SMILES for 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile is N#Cc1ccc(C2NC[C@H]3CCCC[C@@H]3O2)cc1.
What is the InChIKey of 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile?
The InChIKey is CVORWLFZJIYMJW-GNXJLENFSA-N. The full InChI is InChI=1S/C15H18N2O/c16-9-11-5-7-12(8-6-11)15-17-10-13-3-1-2-4-14(13)18-15/h5-8,13-15,17H,1-4,10H2/t13-,14+,15?/m1/s1.
What are the key properties of 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile?
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile has a molecular weight of 242.32 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile is sourced from PubChem (CID 10606610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).