2,3,5,6,7,8-hexafluoro-1,4-dioxonaphthalene-2,3-dicarbonitrile

C12F6N2O2 — CID 174652908

IUPAC2,3,5,6,7,8-hexafluoro-1,4-dioxonaphthalene-2,3-dicarbonitrile
SMILESN#CC1(F)C(=O)c2c(F)c(F)c(F)c(F)c2C(=O)C1(F)C#N
InChIInChI=1S/C12F6N2O2/c13-5-3-4(6(14)8(16)7(5)15)10(22)12(18,2-20)11(17,1-19)9(3)21
InChIKeyZXILQNSFHICTPS-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.09
Rot. Bonds

About 2,3,5,6,7,8-hexafluoro-1,4-dioxonaphthalene-2,3-dicarbonitrile

2,3,5,6,7,8-hexafluoro-1,4-dioxonaphthalene-2,3-dicarbonitrile (PubChem CID 174652908) has the molecular formula C12F6N2O2 and a molecular weight of 318.13 g/mol. Its IUPAC name is 2,3,5,6,7,8-hexafluoro-1,4-dioxonaphthalene-2,3-dicarbonitrile.

Molecular Properties

Compound Name2,3,5,6,7,8-hexafluoro-1,4-dioxonaphthalene-2,3-dicarbonitrile
PubChem CID174652908
Molecular FormulaC12F6N2O2
Molecular Weight318.13 g/mol
Exact Mass317.99
IUPAC Name2,3,5,6,7,8-hexafluoro-1,4-dioxonaphthalene-2,3-dicarbonitrile
SMILESN#CC1(F)C(=O)c2c(F)c(F)c(F)c(F)c2C(=O)C1(F)C#N
InChIInChI=1S/C12F6N2O2/c13-5-3-4(6(14)8(16)7(5)15)10(22)12(18,2-20)11(17,1-19)9(3)21
InChIKeyZXILQNSFHICTPS-UHFFFAOYSA-N
XLogP2.09
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6,7,8-hexafluoro-1,4-dioxonaphthalene-2,3-dicarbonitrile?
The IUPAC name of 2,3,5,6,7,8-hexafluoro-1,4-dioxonaphthalene-2,3-dicarbonitrile (CID 174652908) is 2,3,5,6,7,8-hexafluoro-1,4-dioxonaphthalene-2,3-dicarbonitrile.
What is the SMILES notation for 2,3,5,6,7,8-hexafluoro-1,4-dioxonaphthalene-2,3-dicarbonitrile?
The canonical SMILES for 2,3,5,6,7,8-hexafluoro-1,4-dioxonaphthalene-2,3-dicarbonitrile is N#CC1(F)C(=O)c2c(F)c(F)c(F)c(F)c2C(=O)C1(F)C#N.
What is the InChIKey of 2,3,5,6,7,8-hexafluoro-1,4-dioxonaphthalene-2,3-dicarbonitrile?
The InChIKey is ZXILQNSFHICTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F6N2O2/c13-5-3-4(6(14)8(16)7(5)15)10(22)12(18,2-20)11(17,1-19)9(3)21.
What are the key properties of 2,3,5,6,7,8-hexafluoro-1,4-dioxonaphthalene-2,3-dicarbonitrile?
2,3,5,6,7,8-hexafluoro-1,4-dioxonaphthalene-2,3-dicarbonitrile has a molecular weight of 318.13 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,7,8-hexafluoro-1,4-dioxonaphthalene-2,3-dicarbonitrile is sourced from PubChem (CID 174652908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).