2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile

C22H23ClN2O2 — CID 59337126

IUPAC2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile
SMILESN#CC(C#N)C1(Cc2cccc(Cl)c2)C2CC3CC1CC(C2)C31OCCO1
InChIInChI=1S/C22H23ClN2O2/c23-20-3-1-2-14(6-20)11-21(19(12-24)13-25)15-7-17-9-16(21)10-18(8-15)22(17)26-4-5-27-22/h1-3,6,15-19H,4-5,7-11H2
InChIKeyLJMYLDQXMFGCGY-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.34
Rot. Bonds3

About 2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile

2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile (PubChem CID 59337126) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile.

Molecular Properties

Compound Name2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile
PubChem CID59337126
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile
SMILESN#CC(C#N)C1(Cc2cccc(Cl)c2)C2CC3CC1CC(C2)C31OCCO1
InChIInChI=1S/C22H23ClN2O2/c23-20-3-1-2-14(6-20)11-21(19(12-24)13-25)15-7-17-9-16(21)10-18(8-15)22(17)26-4-5-27-22/h1-3,6,15-19H,4-5,7-11H2
InChIKeyLJMYLDQXMFGCGY-UHFFFAOYSA-N
XLogP4.34
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile with MolForge

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Related Compounds

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
8-(3-Chloro-benzyl)-1,4-dioxa-spiro[4.5]decane-8-carbonitrile
CID 70296713
2-[3-Chloro-4-(2,2-ethylenedioxycyclohexane-1-yl methyl)phenyl]propionitrile
CID 86748800
2-[8-(4-Chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetonitrile
CID 117940741
2-[2'-[(3-Chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile
CID 143636551
8-[(3-Chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane
CID 143705959
8-(3-Chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane
CID 143706084
[4-(2-Chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane
CID 153404224
2-[8'-[(3-Chlorophenyl)methyl]spiro[1,3-dioxolane-2,4'-tetracyclo[3.3.1.11,3.02,7]decane]-8'-yl]propanedinitrile
CID 164133222
8-(2-Chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 12595548

Frequently Asked Questions

What is the IUPAC name of 2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile?
The IUPAC name of 2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile (CID 59337126) is 2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile.
What is the SMILES notation for 2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile?
The canonical SMILES for 2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile is N#CC(C#N)C1(Cc2cccc(Cl)c2)C2CC3CC1CC(C2)C31OCCO1.
What is the InChIKey of 2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile?
The InChIKey is LJMYLDQXMFGCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c23-20-3-1-2-14(6-20)11-21(19(12-24)13-25)15-7-17-9-16(21)10-18(8-15)22(17)26-4-5-27-22/h1-3,6,15-19H,4-5,7-11H2.
What are the key properties of 2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile?
2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile has a molecular weight of 382.89 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2'-[(3-chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile is sourced from PubChem (CID 59337126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).