1-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C22H12Cl2F2N4O2 — CID 3363897

IUPAC1-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Cl)cc3Cl)OC(c3ccc(F)cc3F)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C22H12Cl2F2N4O2/c1-11-21(10-29)19(30)32-22(11,15-5-2-12(23)6-16(15)24)31-18(20(21,8-27)9-28)14-4-3-13(25)7-17(14)26/h2-7,11,18,30H,1H3/b30-19-
InChIKeyJSPLNCXAEIOZMD-FSGOGVSDSA-N
MW473.27 g/mol
LogP5.38
Rot. Bonds2

About 1-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

1-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3363897) has the molecular formula C22H12Cl2F2N4O2 and a molecular weight of 473.27 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3363897
Molecular FormulaC22H12Cl2F2N4O2
Molecular Weight473.27 g/mol
Exact Mass472.03
IUPAC Name1-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Cl)cc3Cl)OC(c3ccc(F)cc3F)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C22H12Cl2F2N4O2/c1-11-21(10-29)19(30)32-22(11,15-5-2-12(23)6-16(15)24)31-18(20(21,8-27)9-28)14-4-3-13(25)7-17(14)26/h2-7,11,18,30H,1H3/b30-19-
InChIKeyJSPLNCXAEIOZMD-FSGOGVSDSA-N
XLogP5.38
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.27
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3363897) is 1-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccc(Cl)cc3Cl)OC(c3ccc(F)cc3F)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is JSPLNCXAEIOZMD-FSGOGVSDSA-N. The full InChI is InChI=1S/C22H12Cl2F2N4O2/c1-11-21(10-29)19(30)32-22(11,15-5-2-12(23)6-16(15)24)31-18(20(21,8-27)9-28)14-4-3-13(25)7-17(14)26/h2-7,11,18,30H,1H3/b30-19-.
What are the key properties of 1-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
1-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 473.27 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3363897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).