8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile

C16H19NO2 — CID 12595546

IUPAC8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESCc1cccc(C2(C#N)CCC3(CC2)OCCO3)c1
InChIInChI=1S/C16H19NO2/c1-13-3-2-4-14(11-13)15(12-17)5-7-16(8-6-15)18-9-10-19-16/h2-4,11H,5-10H2,1H3
InChIKeyFPYOHXLXBSJGSP-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.07
Rot. Bonds1

About 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile

8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 12595546) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
PubChem CID12595546
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESCc1cccc(C2(C#N)CCC3(CC2)OCCO3)c1
InChIInChI=1S/C16H19NO2/c1-13-3-2-4-14(11-13)15(12-17)5-7-16(8-6-15)18-9-10-19-16/h2-4,11H,5-10H2,1H3
InChIKeyFPYOHXLXBSJGSP-UHFFFAOYSA-N
XLogP3.07
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

US20240150293, Example 64
CID 58909873
2,2,3,3-Tetraethoxy-4-phenyl-1,1-cyclobutanedicarbonitrile
CID 4586208
8-Phenyl-1,4-dioxaspiro[4,5]decane
CID 10878623
6-[2-[[5-[2-(5-Cyanopentoxy)ethoxymethyl]-2,2-bis[7-(3,5-ditert-butylphenyl)heptyl]-1,3-dioxolan-4-yl]methoxy]ethoxy]hexanenitrile
CID 362089
(4S)-2,2,3,3-tetraethoxy-4-phenylcyclobutane-1,1-dicarbonitrile
CID 1046886
4-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-fluorobenzonitrile
CID 10467830
1,4-Dioxaspiro[4.5]decane-8-carbonitrile, 8-(4-fluorophenyl)-
CID 12230242
3-[8-(4-Fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanenitrile
CID 59030551
8-(2-Fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 59030607
(E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile
CID 59030661
8-(4-Fluorophenyl)-8-methyl-1,4-dioxaspiro[4.5]decane
CID 70833001
3-[8-(4-Fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile
CID 72494514

Frequently Asked Questions

What is the IUPAC name of 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 12595546) is 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile is Cc1cccc(C2(C#N)CCC3(CC2)OCCO3)c1.
What is the InChIKey of 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The InChIKey is FPYOHXLXBSJGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-13-3-2-4-14(11-13)15(12-17)5-7-16(8-6-15)18-9-10-19-16/h2-4,11H,5-10H2,1H3.
What are the key properties of 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 257.33 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 12595546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).