2-[(6R)-7-oxo-5,8-diazaspiro[3.4]octan-6-yl]benzonitrile

C13H13N3O — CID 86334128

IUPAC2-[(6R)-7-oxo-5,8-diazaspiro[3.4]octan-6-yl]benzonitrile
SMILESN#Cc1ccccc1[C@H]1NC2(CCC2)NC1=O
InChIInChI=1S/C13H13N3O/c14-8-9-4-1-2-5-10(9)11-12(17)16-13(15-11)6-3-7-13/h1-2,4-5,11,15H,3,6-7H2,(H,16,17)/t11-/m1/s1
InChIKeyZSUXXSXUSAHYAS-LLVKDONJSA-N
MW227.27 g/mol
LogP1.20
Rot. Bonds1

About 2-[(6R)-7-oxo-5,8-diazaspiro[3.4]octan-6-yl]benzonitrile

2-[(6R)-7-oxo-5,8-diazaspiro[3.4]octan-6-yl]benzonitrile (PubChem CID 86334128) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-[(6R)-7-oxo-5,8-diazaspiro[3.4]octan-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[(6R)-7-oxo-5,8-diazaspiro[3.4]octan-6-yl]benzonitrile
PubChem CID86334128
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-[(6R)-7-oxo-5,8-diazaspiro[3.4]octan-6-yl]benzonitrile
SMILESN#Cc1ccccc1[C@H]1NC2(CCC2)NC1=O
InChIInChI=1S/C13H13N3O/c14-8-9-4-1-2-5-10(9)11-12(17)16-13(15-11)6-3-7-13/h1-2,4-5,11,15H,3,6-7H2,(H,16,17)/t11-/m1/s1
InChIKeyZSUXXSXUSAHYAS-LLVKDONJSA-N
XLogP1.20
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-7-oxo-5,8-diazaspiro[3.4]octan-6-yl]benzonitrile?
The IUPAC name of 2-[(6R)-7-oxo-5,8-diazaspiro[3.4]octan-6-yl]benzonitrile (CID 86334128) is 2-[(6R)-7-oxo-5,8-diazaspiro[3.4]octan-6-yl]benzonitrile.
What is the SMILES notation for 2-[(6R)-7-oxo-5,8-diazaspiro[3.4]octan-6-yl]benzonitrile?
The canonical SMILES for 2-[(6R)-7-oxo-5,8-diazaspiro[3.4]octan-6-yl]benzonitrile is N#Cc1ccccc1[C@H]1NC2(CCC2)NC1=O.
What is the InChIKey of 2-[(6R)-7-oxo-5,8-diazaspiro[3.4]octan-6-yl]benzonitrile?
The InChIKey is ZSUXXSXUSAHYAS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13N3O/c14-8-9-4-1-2-5-10(9)11-12(17)16-13(15-11)6-3-7-13/h1-2,4-5,11,15H,3,6-7H2,(H,16,17)/t11-/m1/s1.
What are the key properties of 2-[(6R)-7-oxo-5,8-diazaspiro[3.4]octan-6-yl]benzonitrile?
2-[(6R)-7-oxo-5,8-diazaspiro[3.4]octan-6-yl]benzonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-7-oxo-5,8-diazaspiro[3.4]octan-6-yl]benzonitrile is sourced from PubChem (CID 86334128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).