3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

C17H13FN4O2 — CID 539352

IUPAC3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3cccc(F)c3)C1(C#N)C(C#N)(C#N)C2C
InChIInChI=1S/C17H13FN4O2/c1-10-15(2)23-13(11-4-3-5-12(18)6-11)17(9-21,14(22)24-15)16(10,7-19)8-20/h3-6,10,13,22H,1-2H3/b22-14-
InChIKeyAWVORNMBFSSLOK-HMAPJEAMSA-N
MW324.32 g/mol
LogP2.80
Rot. Bonds1

About 3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (PubChem CID 539352) has the molecular formula C17H13FN4O2 and a molecular weight of 324.32 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
PubChem CID539352
Molecular FormulaC17H13FN4O2
Molecular Weight324.32 g/mol
Exact Mass324.10
IUPAC Name3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3cccc(F)c3)C1(C#N)C(C#N)(C#N)C2C
InChIInChI=1S/C17H13FN4O2/c1-10-15(2)23-13(11-4-3-5-12(18)6-11)17(9-21,14(22)24-15)16(10,7-19)8-20/h3-6,10,13,22H,1-2H3/b22-14-
InChIKeyAWVORNMBFSSLOK-HMAPJEAMSA-N
XLogP2.80
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.80
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 3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The IUPAC name of 3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (CID 539352) is 3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.
What is the SMILES notation for 3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The canonical SMILES for 3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is [H]/N=C1\OC2(C)OC(c3cccc(F)c3)C1(C#N)C(C#N)(C#N)C2C.
What is the InChIKey of 3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The InChIKey is AWVORNMBFSSLOK-HMAPJEAMSA-N. The full InChI is InChI=1S/C17H13FN4O2/c1-10-15(2)23-13(11-4-3-5-12(18)6-11)17(9-21,14(22)24-15)16(10,7-19)8-20/h3-6,10,13,22H,1-2H3/b22-14-.
What are the key properties of 3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile has a molecular weight of 324.32 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is sourced from PubChem (CID 539352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).