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

C17H22ClNO2 — CID 143706084

IUPAC8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane
SMILESCC.N#CC1(c2cccc(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C15H16ClNO2.C2H6/c16-13-3-1-2-12(10-13)14(11-17)4-6-15(7-5-14)18-8-9-19-15;1-2/h1-3,10H,4-9H2;1-2H3
InChIKeyOTQHPUZBOFQGSE-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.44
Rot. Bonds1

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

8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane (PubChem CID 143706084) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane.

Molecular Properties

Compound Name8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane
PubChem CID143706084
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane
SMILESCC.N#CC1(c2cccc(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C15H16ClNO2.C2H6/c16-13-3-1-2-12(10-13)14(11-17)4-6-15(7-5-14)18-8-9-19-15;1-2/h1-3,10H,4-9H2;1-2H3
InChIKeyOTQHPUZBOFQGSE-UHFFFAOYSA-N
XLogP4.44
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane?
The IUPAC name of 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane (CID 143706084) is 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane.
What is the SMILES notation for 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane?
The canonical SMILES for 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane is CC.N#CC1(c2cccc(Cl)c2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane?
The InChIKey is OTQHPUZBOFQGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2.C2H6/c16-13-3-1-2-12(10-13)14(11-17)4-6-15(7-5-14)18-8-9-19-15;1-2/h1-3,10H,4-9H2;1-2H3.
What are the key properties of 8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane?
8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane has a molecular weight of 307.82 g/mol, XLogP of 4.44, 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;ethane is sourced from PubChem (CID 143706084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).