2-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile

C18H22ClNO2 — CID 86748800

IUPAC2-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile
SMILESCC(C#N)c1ccc(CC2CCCCC23OCCO3)c(Cl)c1
InChIInChI=1S/C18H22ClNO2/c1-13(12-20)14-5-6-15(17(19)11-14)10-16-4-2-3-7-18(16)21-8-9-22-18/h5-6,11,13,16H,2-4,7-10H2,1H3
InChIKeyNLIBPAMUVGVSKK-UHFFFAOYSA-N
MW319.83 g/mol
LogP4.44
Rot. Bonds3

About 2-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile

2-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile (PubChem CID 86748800) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is 2-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile
PubChem CID86748800
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Name2-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile
SMILESCC(C#N)c1ccc(CC2CCCCC23OCCO3)c(Cl)c1
InChIInChI=1S/C18H22ClNO2/c1-13(12-20)14-5-6-15(17(19)11-14)10-16-4-2-3-7-18(16)21-8-9-22-18/h5-6,11,13,16H,2-4,7-10H2,1H3
InChIKeyNLIBPAMUVGVSKK-UHFFFAOYSA-N
XLogP4.44
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile 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-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile?
The IUPAC name of 2-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile (CID 86748800) is 2-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile?
The canonical SMILES for 2-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile is CC(C#N)c1ccc(CC2CCCCC23OCCO3)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile?
The InChIKey is NLIBPAMUVGVSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-13(12-20)14-5-6-15(17(19)11-14)10-16-4-2-3-7-18(16)21-8-9-22-18/h5-6,11,13,16H,2-4,7-10H2,1H3.
What are the key properties of 2-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile?
2-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile has a molecular weight of 319.83 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)phenyl]propanenitrile is sourced from PubChem (CID 86748800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).