3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane

C17H21NO2 — CID 142251345

IUPAC3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane
SMILESCC.N#Cc1cccc(C2=CCC3(CC2)OCCO3)c1
InChIInChI=1S/C15H15NO2.C2H6/c16-11-12-2-1-3-14(10-12)13-4-6-15(7-5-13)17-8-9-18-15;1-2/h1-4,10H,5-9H2;1-2H3
InChIKeyKYQHXZGOXDLQCT-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.89
Rot. Bonds1

About 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane

3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane (PubChem CID 142251345) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane
PubChem CID142251345
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane
SMILESCC.N#Cc1cccc(C2=CCC3(CC2)OCCO3)c1
InChIInChI=1S/C15H15NO2.C2H6/c16-11-12-2-1-3-14(10-12)13-4-6-15(7-5-13)17-8-9-18-15;1-2/h1-4,10H,5-9H2;1-2H3
InChIKeyKYQHXZGOXDLQCT-UHFFFAOYSA-N
XLogP3.89
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;8-phenyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 91004379
2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile
CID 21187680
8-naphthalen-2-yl-1,4-dioxaspiro[4.5]dec-7-ene
CID 134381562
3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile
CID 18414102
3-cyclohexa-1,3-dien-1-ylbenzonitrile
CID 51032200
5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1H-pyridin-2-one
CID 66750331
5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-propan-2-ylpyridin-2-one
CID 59541867
3-(furan-2-yl)benzonitrile
CID 4163731
ethane;3-fluorobenzonitrile
CID 143604554
3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile
CID 117291540
ethane;3-isocyanobenzonitrile
CID 91199216
ethane;3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 144584571

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane (CID 142251345) is 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane is CC.N#Cc1cccc(C2=CCC3(CC2)OCCO3)c1.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane?
The InChIKey is KYQHXZGOXDLQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.C2H6/c16-11-12-2-1-3-14(10-12)13-4-6-15(7-5-13)17-8-9-18-15;1-2/h1-4,10H,5-9H2;1-2H3.
What are the key properties of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane?
3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane has a molecular weight of 271.36 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane is sourced from PubChem (CID 142251345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).