5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile

C12H8N2O2 — CID 91692390

IUPAC5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile
SMILESN#CC12CC=CCC1(C#N)C(=O)C=CC2=O
InChIInChI=1S/C12H8N2O2/c13-7-11-5-1-2-6-12(11,8-14)10(16)4-3-9(11)15/h1-4H,5-6H2
InChIKeyMFGGTAIACLEURS-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.06
Rot. Bonds

About 5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile

5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile (PubChem CID 91692390) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile.

Molecular Properties

Compound Name5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile
PubChem CID91692390
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile
SMILESN#CC12CC=CCC1(C#N)C(=O)C=CC2=O
InChIInChI=1S/C12H8N2O2/c13-7-11-5-1-2-6-12(11,8-14)10(16)4-3-9(11)15/h1-4H,5-6H2
InChIKeyMFGGTAIACLEURS-UHFFFAOYSA-N
XLogP1.06
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile?
The IUPAC name of 5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile (CID 91692390) is 5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile.
What is the SMILES notation for 5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile?
The canonical SMILES for 5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile is N#CC12CC=CCC1(C#N)C(=O)C=CC2=O.
What is the InChIKey of 5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile?
The InChIKey is MFGGTAIACLEURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c13-7-11-5-1-2-6-12(11,8-14)10(16)4-3-9(11)15/h1-4H,5-6H2.
What are the key properties of 5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile?
5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile has a molecular weight of 212.21 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile is sourced from PubChem (CID 91692390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).