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

C16H18ClNO2 — CID 70296713

IUPAC8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1(Cc2cccc(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C16H18ClNO2/c17-14-3-1-2-13(10-14)11-15(12-18)4-6-16(7-5-15)19-8-9-20-16/h1-3,10H,4-9,11H2
InChIKeyHMQNJMPPDVZHHD-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.71
Rot. Bonds2

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

8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 70296713) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
PubChem CID70296713
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1(Cc2cccc(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C16H18ClNO2/c17-14-3-1-2-13(10-14)11-15(12-18)4-6-16(7-5-15)19-8-9-20-16/h1-3,10H,4-9,11H2
InChIKeyHMQNJMPPDVZHHD-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 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 70296713) is 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile is N#CC1(Cc2cccc(Cl)c2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The InChIKey is HMQNJMPPDVZHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c17-14-3-1-2-13(10-14)11-15(12-18)4-6-16(7-5-15)19-8-9-20-16/h1-3,10H,4-9,11H2.
What are the key properties of 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
8-[(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 8-[(3-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 70296713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).