3-imino-1-methyl-7-phenyl-5-propan-2-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

C19H18N4O2 — CID 3544812

IUPAC3-imino-1-methyl-7-phenyl-5-propan-2-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(C(C)C)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIInChI=1S/C19H18N4O2/c1-12(2)15-19(11-22)16(23)25-17(3,24-15)14(18(19,9-20)10-21)13-7-5-4-6-8-13/h4-8,12,14-15,23H,1-3H3/b23-16-
InChIKeyLDYURYAXCISGAL-KQWNVCNZSA-N
MW334.38 g/mol
LogP3.09
Rot. Bonds2

About 3-imino-1-methyl-7-phenyl-5-propan-2-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

3-imino-1-methyl-7-phenyl-5-propan-2-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (PubChem CID 3544812) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-imino-1-methyl-7-phenyl-5-propan-2-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.

Molecular Properties

Compound Name3-imino-1-methyl-7-phenyl-5-propan-2-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
PubChem CID3544812
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name3-imino-1-methyl-7-phenyl-5-propan-2-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(C(C)C)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIInChI=1S/C19H18N4O2/c1-12(2)15-19(11-22)16(23)25-17(3,24-15)14(18(19,9-20)10-21)13-7-5-4-6-8-13/h4-8,12,14-15,23H,1-3H3/b23-16-
InChIKeyLDYURYAXCISGAL-KQWNVCNZSA-N
XLogP3.09
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.09
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-imino-1-methyl-7-phenyl-5-propan-2-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The IUPAC name of 3-imino-1-methyl-7-phenyl-5-propan-2-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (CID 3544812) is 3-imino-1-methyl-7-phenyl-5-propan-2-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.
What is the SMILES notation for 3-imino-1-methyl-7-phenyl-5-propan-2-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The canonical SMILES for 3-imino-1-methyl-7-phenyl-5-propan-2-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is [H]/N=C1\OC2(C)OC(C(C)C)C1(C#N)C(C#N)(C#N)C2c1ccccc1.
What is the InChIKey of 3-imino-1-methyl-7-phenyl-5-propan-2-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The InChIKey is LDYURYAXCISGAL-KQWNVCNZSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-12(2)15-19(11-22)16(23)25-17(3,24-15)14(18(19,9-20)10-21)13-7-5-4-6-8-13/h4-8,12,14-15,23H,1-3H3/b23-16-.
What are the key properties of 3-imino-1-methyl-7-phenyl-5-propan-2-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
3-imino-1-methyl-7-phenyl-5-propan-2-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile has a molecular weight of 334.38 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-1-methyl-7-phenyl-5-propan-2-yl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is sourced from PubChem (CID 3544812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).