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

C16H18ClNO2 — CID 69042248

IUPAC3-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1CCC2(CC1)OCC(Cc1cccc(Cl)c1)O2
InChIInChI=1S/C16H18ClNO2/c17-14-3-1-2-13(8-14)9-15-11-19-16(20-15)6-4-12(10-18)5-7-16/h1-3,8,12,15H,4-7,9,11H2
InChIKeyOBWVSTAJKMSMKL-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.71
Rot. Bonds2

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

3-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 69042248) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
PubChem CID69042248
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name3-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1CCC2(CC1)OCC(Cc1cccc(Cl)c1)O2
InChIInChI=1S/C16H18ClNO2/c17-14-3-1-2-13(8-14)9-15-11-19-16(20-15)6-4-12(10-18)5-7-16/h1-3,8,12,15H,4-7,9,11H2
InChIKeyOBWVSTAJKMSMKL-UHFFFAOYSA-N
XLogP3.71
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 69042248) is 3-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile is N#CC1CCC2(CC1)OCC(Cc1cccc(Cl)c1)O2.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The InChIKey is OBWVSTAJKMSMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c17-14-3-1-2-13(8-14)9-15-11-19-16(20-15)6-4-12(10-18)5-7-16/h1-3,8,12,15H,4-7,9,11H2.
What are the key properties of 3-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
3-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 291.78 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 69042248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).