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

C15H15Cl2NO2 — CID 12595551

IUPAC8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1(c2ccc(Cl)c(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C15H15Cl2NO2/c16-12-2-1-11(9-13(12)17)14(10-18)3-5-15(6-4-14)19-7-8-20-15/h1-2,9H,3-8H2
InChIKeyYOGISJQUYIXTKK-UHFFFAOYSA-N
MW312.20 g/mol
LogP4.07
Rot. Bonds1

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

8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 12595551) has the molecular formula C15H15Cl2NO2 and a molecular weight of 312.20 g/mol. Its IUPAC name is 8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
PubChem CID12595551
Molecular FormulaC15H15Cl2NO2
Molecular Weight312.20 g/mol
Exact Mass311.05
IUPAC Name8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1(c2ccc(Cl)c(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C15H15Cl2NO2/c16-12-2-1-11(9-13(12)17)14(10-18)3-5-15(6-4-14)19-7-8-20-15/h1-2,9H,3-8H2
InChIKeyYOGISJQUYIXTKK-UHFFFAOYSA-N
XLogP4.07
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile
CID 58954778
trans-(1R,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile
CID 58954804
1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N,N-dimethylmethanamine
CID 69333688
2-(3-Chloro-4-fluorophenyl)-5,8-dioxaspiro[3.4]octane-2-carbonitrile
CID 89525177
[(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate
CID 101140341
CID 10320704
CID 10320704
8-(4-Chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 12230241
8-(3-Chlorophenyl)-1,4-dioxa-spiro[4.5]decane-8-carbonitrile
CID 12595549
2-(3,4-Dichlorophenyl)-5-(tetrahydropyran-2-yloxy)pentanenitrile
CID 15381168
2-(3-Cyano-3-(3,4-dichlorophenyl)propyl)oxytetrahydropyran
CID 15670807
2-(3,4-Dichlorophenyl)-3-(1,3-dioxolan-2-yl)propanenitrile
CID 22613808
4-(3,4-Dichlorophenyl)tetrahydro-2H-pyran-4-carbonitrile
CID 43164277

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 12595551) is 8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile is N#CC1(c2ccc(Cl)c(Cl)c2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The InChIKey is YOGISJQUYIXTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO2/c16-12-2-1-11(9-13(12)17)14(10-18)3-5-15(6-4-14)19-7-8-20-15/h1-2,9H,3-8H2.
What are the key properties of 8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 312.20 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 12595551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).