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

C23H16Cl2N4O2 — CID 3363748

IUPAC3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(C)cc3)OC(c3cccc(Cl)c3Cl)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C23H16Cl2N4O2/c1-13-6-8-15(9-7-13)23-14(2)22(12-28,20(29)31-23)21(10-26,11-27)19(30-23)16-4-3-5-17(24)18(16)25/h3-9,14,19,29H,1-2H3/b29-20-
InChIKeyBXZGPSCMEUFRQV-BRPDVVIDSA-N
MW451.31 g/mol
LogP5.41
Rot. Bonds2

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

3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3363748) has the molecular formula C23H16Cl2N4O2 and a molecular weight of 451.31 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3363748
Molecular FormulaC23H16Cl2N4O2
Molecular Weight451.31 g/mol
Exact Mass450.07
IUPAC Name3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(C)cc3)OC(c3cccc(Cl)c3Cl)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C23H16Cl2N4O2/c1-13-6-8-15(9-7-13)23-14(2)22(12-28,20(29)31-23)21(10-26,11-27)19(30-23)16-4-3-5-17(24)18(16)25/h3-9,14,19,29H,1-2H3/b29-20-
InChIKeyBXZGPSCMEUFRQV-BRPDVVIDSA-N
XLogP5.41
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.31
LogP ≤ 55.41
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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Related Compounds

1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3498313
3-(2,3-dichlorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3394520
1-(4-chlorophenyl)-6-imino-3-(2-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3485332
1-(4-bromophenyl)-3-(2,4-dimethylphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4627287
1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3498574
1-(4-chlorophenyl)-6-imino-8-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3501703
1-(4-bromophenyl)-3-(2-fluorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4626980
6-imino-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3363749
1-(4-chlorophenyl)-6-imino-8-methyl-3-(1-methylpyrrol-2-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3501705
3-(2,4-dimethoxyphenyl)-6-imino-1-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3471547
1-(4-chlorophenyl)-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3490222
6-imino-1-(4-methoxyphenyl)-8-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3471551

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3363748) is 3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccc(C)cc3)OC(c3cccc(Cl)c3Cl)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is BXZGPSCMEUFRQV-BRPDVVIDSA-N. The full InChI is InChI=1S/C23H16Cl2N4O2/c1-13-6-8-15(9-7-13)23-14(2)22(12-28,20(29)31-23)21(10-26,11-27)19(30-23)16-4-3-5-17(24)18(16)25/h3-9,14,19,29H,1-2H3/b29-20-.
What are the key properties of 3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 451.31 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3363748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).