6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile

C13H9NO4 — CID 13255266

IUPAC6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile
SMILESCOC1=C(OC)C(=O)c2c(C#N)cccc2C1=O
InChIInChI=1S/C13H9NO4/c1-17-12-10(15)8-5-3-4-7(6-14)9(8)11(16)13(12)18-2/h3-5H,1-2H3
InChIKeyKUUYBIWUZCEPKF-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.44
Rot. Bonds2

About 6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile

6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile (PubChem CID 13255266) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile
PubChem CID13255266
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile
SMILESCOC1=C(OC)C(=O)c2c(C#N)cccc2C1=O
InChIInChI=1S/C13H9NO4/c1-17-12-10(15)8-5-3-4-7(6-14)9(8)11(16)13(12)18-2/h3-5H,1-2H3
InChIKeyKUUYBIWUZCEPKF-UHFFFAOYSA-N
XLogP1.44
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile?
The IUPAC name of 6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile (CID 13255266) is 6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile is COC1=C(OC)C(=O)c2c(C#N)cccc2C1=O.
What is the InChIKey of 6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile?
The InChIKey is KUUYBIWUZCEPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c1-17-12-10(15)8-5-3-4-7(6-14)9(8)11(16)13(12)18-2/h3-5H,1-2H3.
What are the key properties of 6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile?
6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile has a molecular weight of 243.22 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile is sourced from PubChem (CID 13255266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).