2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile

C15H16ClNO3 — CID 102724034

IUPAC2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile
SMILESN#Cc1ccc(OC2CCOC3(CCOC3)C2)cc1Cl
InChIInChI=1S/C15H16ClNO3/c16-14-7-12(2-1-11(14)9-17)20-13-3-5-19-15(8-13)4-6-18-10-15/h1-2,7,13H,3-6,8,10H2
InChIKeyZKNMOSQNJHSDRC-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.93
Rot. Bonds2

About 2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile

2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile (PubChem CID 102724034) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile
PubChem CID102724034
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile
SMILESN#Cc1ccc(OC2CCOC3(CCOC3)C2)cc1Cl
InChIInChI=1S/C15H16ClNO3/c16-14-7-12(2-1-11(14)9-17)20-13-3-5-19-15(8-13)4-6-18-10-15/h1-2,7,13H,3-6,8,10H2
InChIKeyZKNMOSQNJHSDRC-UHFFFAOYSA-N
XLogP2.93
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile 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-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile?
The IUPAC name of 2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile (CID 102724034) is 2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile?
The canonical SMILES for 2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile is N#Cc1ccc(OC2CCOC3(CCOC3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile?
The InChIKey is ZKNMOSQNJHSDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c16-14-7-12(2-1-11(14)9-17)20-13-3-5-19-15(8-13)4-6-18-10-15/h1-2,7,13H,3-6,8,10H2.
What are the key properties of 2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile?
2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile has a molecular weight of 293.75 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile is sourced from PubChem (CID 102724034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).