5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile

C18H4N2O6 — CID 90918962

IUPAC5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile
SMILESN#Cc1c2ccc3c1C(=O)OC(=O)c1c(ccc-2c1C#N)C(=O)OC3=O
InChIInChI=1S/C18H4N2O6/c19-5-11-7-1-3-9-13(11)17(23)26-18(24)14-10(16(22)25-15(9)21)4-2-8(7)12(14)6-20/h1-4H
InChIKeyQXRALEFTNZZPDM-UHFFFAOYSA-N
MW344.24 g/mol
LogP1.72
Rot. Bonds

About 5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile

5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile (PubChem CID 90918962) has the molecular formula C18H4N2O6 and a molecular weight of 344.24 g/mol. Its IUPAC name is 5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile.

Molecular Properties

Compound Name5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile
PubChem CID90918962
Molecular FormulaC18H4N2O6
Molecular Weight344.24 g/mol
Exact Mass344.01
IUPAC Name5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile
SMILESN#Cc1c2ccc3c1C(=O)OC(=O)c1c(ccc-2c1C#N)C(=O)OC3=O
InChIInChI=1S/C18H4N2O6/c19-5-11-7-1-3-9-13(11)17(23)26-18(24)14-10(16(22)25-15(9)21)4-2-8(7)12(14)6-20/h1-4H
InChIKeyQXRALEFTNZZPDM-UHFFFAOYSA-N
XLogP1.72
TPSA134.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile?
The IUPAC name of 5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile (CID 90918962) is 5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile.
What is the SMILES notation for 5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile?
The canonical SMILES for 5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile is N#Cc1c2ccc3c1C(=O)OC(=O)c1c(ccc-2c1C#N)C(=O)OC3=O.
What is the InChIKey of 5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile?
The InChIKey is QXRALEFTNZZPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H4N2O6/c19-5-11-7-1-3-9-13(11)17(23)26-18(24)14-10(16(22)25-15(9)21)4-2-8(7)12(14)6-20/h1-4H.
What are the key properties of 5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile?
5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile has a molecular weight of 344.24 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,14,16-tetraoxo-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-12,18-dicarbonitrile is sourced from PubChem (CID 90918962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).