8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane

C18H24ClNO2 — CID 143705959

IUPAC8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane
SMILESCC.N#CC1(Cc2cccc(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C16H18ClNO2.C2H6/c17-14-3-1-2-13(10-14)11-15(12-18)4-6-16(7-5-15)19-8-9-20-16;1-2/h1-3,10H,4-9,11H2;1-2H3
InChIKeyPUYBHHLCLDNHJR-UHFFFAOYSA-N
MW321.85 g/mol
LogP4.74
Rot. Bonds2

About 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane

8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane (PubChem CID 143705959) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane.

Molecular Properties

Compound Name8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane
PubChem CID143705959
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane
SMILESCC.N#CC1(Cc2cccc(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C16H18ClNO2.C2H6/c17-14-3-1-2-13(10-14)11-15(12-18)4-6-16(7-5-15)19-8-9-20-16;1-2/h1-3,10H,4-9,11H2;1-2H3
InChIKeyPUYBHHLCLDNHJR-UHFFFAOYSA-N
XLogP4.74
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

alpha-(4-Chlorophenyl)-2-ethyl-1,3-dioxolane-2-acetonitrile
CID 6453187
2-(3-Chloro-4-fluorophenyl)-5,8-dioxaspiro[3.4]octane-2-carbonitrile
CID 89525177
8-(4-Chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 12230241
4-Cyano-4-phenylcyclohexanone ethylene ketal
CID 12230274
4-Benzyl-4-(cyanomethyl)cyclohexan-1-one ethylene ketal
CID 12251263
8-(3-Methylphenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 12595546
8-(3-Chlorophenyl)-1,4-dioxa-spiro[4.5]decane-8-carbonitrile
CID 12595549
8-(3,4-Dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 12595551
4-Benzyl-4-cyanocyclohexan-1-one ethylene ketal
CID 54380125
3-(8-Phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile
CID 59030520
2-[2'-[(3-Chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile
CID 59337126
3-[(3-Chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 69042248

Frequently Asked Questions

What is the IUPAC name of 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane?
The IUPAC name of 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane (CID 143705959) is 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane.
What is the SMILES notation for 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane?
The canonical SMILES for 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane is CC.N#CC1(Cc2cccc(Cl)c2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane?
The InChIKey is PUYBHHLCLDNHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2.C2H6/c17-14-3-1-2-13(10-14)11-15(12-18)4-6-16(7-5-15)19-8-9-20-16;1-2/h1-3,10H,4-9,11H2;1-2H3.
What are the key properties of 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane?
8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane has a molecular weight of 321.85 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane is sourced from PubChem (CID 143705959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).