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

C15H16ClNO2 — CID 12595549

IUPAC8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1(c2cccc(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C15H16ClNO2/c16-13-3-1-2-12(10-13)14(11-17)4-6-15(7-5-14)18-8-9-19-15/h1-3,10H,4-9H2
InChIKeySGEYGEOBLZEULG-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.42
Rot. Bonds1

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

8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 12595549) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
PubChem CID12595549
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1(c2cccc(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C15H16ClNO2/c16-13-3-1-2-12(10-13)14(11-17)4-6-15(7-5-14)18-8-9-19-15/h1-3,10H,4-9H2
InChIKeySGEYGEOBLZEULG-UHFFFAOYSA-N
XLogP3.42
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.42
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
1,4-Dioxaspiro[4.5]decane-8-carbonitrile, 8-(4-fluorophenyl)-
CID 12230242
8-(4-Chlorophenyl)-1,4-dioxaspiro[4.5]decane
CID 14617879
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
8-(3-Chloro-4-fluorophenyl)-1,4-dioxaspiro[4.5]decane
CID 67057702
2-(3-Chloro-4-fluorophenyl)-5,8-dioxaspiro[3.4]octane-2-carbonitrile
CID 89525177
(1R,2R)-2-phenyl-7,10-dioxadispiro[2.2.46.23]dodecane-1-carbonitrile
CID 101564173
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
3,3-Ethylenedioxy-1-phenylcyclohexanecarbonitrile
CID 12339180

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 12595549) is 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile is N#CC1(c2cccc(Cl)c2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The InChIKey is SGEYGEOBLZEULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c16-13-3-1-2-12(10-13)14(11-17)4-6-15(7-5-14)18-8-9-19-15/h1-3,10H,4-9H2.
What are the key properties of 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 277.75 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 12595549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).