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

C16H12N4O2 — CID 3837660

IUPAC6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OCC(C#N)(C#N)C1(C#N)C2c1ccccc1
InChIInChI=1S/C16H12N4O2/c1-14-12(11-5-3-2-4-6-11)16(9-19,13(20)22-14)15(7-17,8-18)10-21-14/h2-6,12,20H,10H2,1H3/b20-13-
InChIKeyBAXNSEMIVSSOBB-MOSHPQCFSA-N
MW292.30 g/mol
LogP2.07
Rot. Bonds1

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

6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3837660) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3837660
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC Name6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OCC(C#N)(C#N)C1(C#N)C2c1ccccc1
InChIInChI=1S/C16H12N4O2/c1-14-12(11-5-3-2-4-6-11)16(9-19,13(20)22-14)15(7-17,8-18)10-21-14/h2-6,12,20H,10H2,1H3/b20-13-
InChIKeyBAXNSEMIVSSOBB-MOSHPQCFSA-N
XLogP2.07
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.07
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 6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3837660) is 6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(C)OCC(C#N)(C#N)C1(C#N)C2c1ccccc1.
What is the InChIKey of 6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is BAXNSEMIVSSOBB-MOSHPQCFSA-N. The full InChI is InChI=1S/C16H12N4O2/c1-14-12(11-5-3-2-4-6-11)16(9-19,13(20)22-14)15(7-17,8-18)10-21-14/h2-6,12,20H,10H2,1H3/b20-13-.
What are the key properties of 6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 292.30 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3837660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).