2-[2'-[(3-chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile

C23H27ClN2O2 — CID 143636551

IUPAC2-[2'-[(3-chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile
SMILESCC1CC2CC(CC(C)C2(Cc2cccc(Cl)c2)C(C#N)C#N)C12OCCO2
InChIInChI=1S/C23H27ClN2O2/c1-15-8-19-11-18(9-16(2)23(19)27-6-7-28-23)22(15,20(13-25)14-26)12-17-4-3-5-21(24)10-17/h3-5,10,15-16,18-20H,6-9,11-12H2,1-2H3
InChIKeyMBWSCTJLDOGHRP-UHFFFAOYSA-N
MW398.93 g/mol
LogP4.98
Rot. Bonds3

About 2-[2'-[(3-chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile

2-[2'-[(3-chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile (PubChem CID 143636551) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 2-[2'-[(3-chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile.

Molecular Properties

Compound Name2-[2'-[(3-chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile
PubChem CID143636551
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name2-[2'-[(3-chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile
SMILESCC1CC2CC(CC(C)C2(Cc2cccc(Cl)c2)C(C#N)C#N)C12OCCO2
InChIInChI=1S/C23H27ClN2O2/c1-15-8-19-11-18(9-16(2)23(19)27-6-7-28-23)22(15,20(13-25)14-26)12-17-4-3-5-21(24)10-17/h3-5,10,15-16,18-20H,6-9,11-12H2,1-2H3
InChIKeyMBWSCTJLDOGHRP-UHFFFAOYSA-N
XLogP4.98
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2'-[(3-chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile?
The IUPAC name of 2-[2'-[(3-chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile (CID 143636551) is 2-[2'-[(3-chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile.
What is the SMILES notation for 2-[2'-[(3-chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile?
The canonical SMILES for 2-[2'-[(3-chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile is CC1CC2CC(CC(C)C2(Cc2cccc(Cl)c2)C(C#N)C#N)C12OCCO2.
What is the InChIKey of 2-[2'-[(3-chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile?
The InChIKey is MBWSCTJLDOGHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-15-8-19-11-18(9-16(2)23(19)27-6-7-28-23)22(15,20(13-25)14-26)12-17-4-3-5-21(24)10-17/h3-5,10,15-16,18-20H,6-9,11-12H2,1-2H3.
What are the key properties of 2-[2'-[(3-chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile?
2-[2'-[(3-chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile has a molecular weight of 398.93 g/mol, XLogP of 4.98, 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]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile is sourced from PubChem (CID 143636551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).