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

C22H15ClN4O2 — CID 3481048

IUPAC1-(4-chlorophenyl)-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Cl)cc3)OC(c3ccccc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C22H15ClN4O2/c1-14-21(13-26)19(27)29-22(14,16-7-9-17(23)10-8-16)28-18(20(21,11-24)12-25)15-5-3-2-4-6-15/h2-10,14,18,27H,1H3/b27-19-
InChIKeyIAMMMFZFILCQAI-DIBXZPPDSA-N
MW402.84 g/mol
LogP4.45
Rot. Bonds2

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

1-(4-chlorophenyl)-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3481048) has the molecular formula C22H15ClN4O2 and a molecular weight of 402.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3481048
Molecular FormulaC22H15ClN4O2
Molecular Weight402.84 g/mol
Exact Mass402.09
IUPAC Name1-(4-chlorophenyl)-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccc(Cl)cc3)OC(c3ccccc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C22H15ClN4O2/c1-14-21(13-26)19(27)29-22(14,16-7-9-17(23)10-8-16)28-18(20(21,11-24)12-25)15-5-3-2-4-6-15/h2-10,14,18,27H,1H3/b27-19-
InChIKeyIAMMMFZFILCQAI-DIBXZPPDSA-N
XLogP4.45
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 54.45
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)-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3481048) is 1-(4-chlorophenyl)-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccc(Cl)cc3)OC(c3ccccc3)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 1-(4-chlorophenyl)-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is IAMMMFZFILCQAI-DIBXZPPDSA-N. The full InChI is InChI=1S/C22H15ClN4O2/c1-14-21(13-26)19(27)29-22(14,16-7-9-17(23)10-8-16)28-18(20(21,11-24)12-25)15-5-3-2-4-6-15/h2-10,14,18,27H,1H3/b27-19-.
What are the key properties of 1-(4-chlorophenyl)-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
1-(4-chlorophenyl)-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 402.84 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3481048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).