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

C19H19N5O2 — CID 3393025

IUPAC3-[4-(dimethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3ccc(N(C)C)cc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C19H19N5O2/c1-12-17(2)25-15(13-5-7-14(8-6-13)24(3)4)18(9-20,10-21)19(12,11-22)16(23)26-17/h5-8,12,15,23H,1-4H3/b23-16-
InChIKeyIFKHTVKDTWUALG-KQWNVCNZSA-N
MW349.39 g/mol
LogP2.73
Rot. Bonds2

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

3-[4-(dimethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3393025) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3393025
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name3-[4-(dimethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3ccc(N(C)C)cc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C19H19N5O2/c1-12-17(2)25-15(13-5-7-14(8-6-13)24(3)4)18(9-20,10-21)19(12,11-22)16(23)26-17/h5-8,12,15,23H,1-4H3/b23-16-
InChIKeyIFKHTVKDTWUALG-KQWNVCNZSA-N
XLogP2.73
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(dimethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3393025) is 3-[4-(dimethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(C)OC(c3ccc(N(C)C)cc3)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is IFKHTVKDTWUALG-KQWNVCNZSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-12-17(2)25-15(13-5-7-14(8-6-13)24(3)4)18(9-20,10-21)19(12,11-22)16(23)26-17/h5-8,12,15,23H,1-4H3/b23-16-.
What are the key properties of 3-[4-(dimethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
3-[4-(dimethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 349.39 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3393025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).