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

C22H13Cl3N4O2 — CID 3498313

IUPAC1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Cl)cc3)OC(c3c(Cl)cccc3Cl)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C22H13Cl3N4O2/c1-12-21(11-28)19(29)31-22(12,13-5-7-14(23)8-6-13)30-18(20(21,9-26)10-27)17-15(24)3-2-4-16(17)25/h2-8,12,18,29H,1H3/b29-19-
InChIKeyOISLTSMPOUFFBU-CEUNXORHSA-N
MW471.73 g/mol
LogP5.76
Rot. Bonds2

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

1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3498313) has the molecular formula C22H13Cl3N4O2 and a molecular weight of 471.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3498313
Molecular FormulaC22H13Cl3N4O2
Molecular Weight471.73 g/mol
Exact Mass470.01
IUPAC Name1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Cl)cc3)OC(c3c(Cl)cccc3Cl)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C22H13Cl3N4O2/c1-12-21(11-28)19(29)31-22(12,13-5-7-14(23)8-6-13)30-18(20(21,9-26)10-27)17-15(24)3-2-4-16(17)25/h2-8,12,18,29H,1H3/b29-19-
InChIKeyOISLTSMPOUFFBU-CEUNXORHSA-N
XLogP5.76
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.73
LogP ≤ 55.76
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-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3498313) is 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccc(Cl)cc3)OC(c3c(Cl)cccc3Cl)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is OISLTSMPOUFFBU-CEUNXORHSA-N. The full InChI is InChI=1S/C22H13Cl3N4O2/c1-12-21(11-28)19(29)31-22(12,13-5-7-14(23)8-6-13)30-18(20(21,9-26)10-27)17-15(24)3-2-4-16(17)25/h2-8,12,18,29H,1H3/b29-19-.
What are the key properties of 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 471.73 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3498313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).