2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile

C15H18N2O2 — CID 107929679

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile
SMILESCc1ccc(N2CCC3(CC2)OCCO3)c(C#N)c1
InChIInChI=1S/C15H18N2O2/c1-12-2-3-14(13(10-12)11-16)17-6-4-15(5-7-17)18-8-9-19-15/h2-3,10H,4-9H2,1H3
InChIKeyXXRDITFBEJLKRW-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.21
Rot. Bonds1

About 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile (PubChem CID 107929679) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile
PubChem CID107929679
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile
SMILESCc1ccc(N2CCC3(CC2)OCCO3)c(C#N)c1
InChIInChI=1S/C15H18N2O2/c1-12-2-3-14(13(10-12)11-16)17-6-4-15(5-7-17)18-8-9-19-15/h2-3,10H,4-9H2,1H3
InChIKeyXXRDITFBEJLKRW-UHFFFAOYSA-N
XLogP2.21
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile (CID 107929679) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile is Cc1ccc(N2CCC3(CC2)OCCO3)c(C#N)c1.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile?
The InChIKey is XXRDITFBEJLKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-12-2-3-14(13(10-12)11-16)17-6-4-15(5-7-17)18-8-9-19-15/h2-3,10H,4-9H2,1H3.
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile has a molecular weight of 258.32 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile is sourced from PubChem (CID 107929679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).