1,3-dioxo-2-benzofuran-4,5,6,7-tetracarbonitrile

C12N4O3 — CID 57458745

IUPAC1,3-dioxo-2-benzofuran-4,5,6,7-tetracarbonitrile
SMILESN#Cc1c(C#N)c(C#N)c2c(c1C#N)C(=O)OC2=O
InChIInChI=1S/C12N4O3/c13-1-5-6(2-14)8(4-16)10-9(7(5)3-15)11(17)19-12(10)18
InChIKeyRIWFCNLXWBLBIF-UHFFFAOYSA-N
MW248.16 g/mol
LogP0.48
Rot. Bonds

About 1,3-dioxo-2-benzofuran-4,5,6,7-tetracarbonitrile

1,3-dioxo-2-benzofuran-4,5,6,7-tetracarbonitrile (PubChem CID 57458745) has the molecular formula C12N4O3 and a molecular weight of 248.16 g/mol. Its IUPAC name is 1,3-dioxo-2-benzofuran-4,5,6,7-tetracarbonitrile.

Molecular Properties

Compound Name1,3-dioxo-2-benzofuran-4,5,6,7-tetracarbonitrile
PubChem CID57458745
Molecular FormulaC12N4O3
Molecular Weight248.16 g/mol
Exact Mass248.00
IUPAC Name1,3-dioxo-2-benzofuran-4,5,6,7-tetracarbonitrile
SMILESN#Cc1c(C#N)c(C#N)c2c(c1C#N)C(=O)OC2=O
InChIInChI=1S/C12N4O3/c13-1-5-6(2-14)8(4-16)10-9(7(5)3-15)11(17)19-12(10)18
InChIKeyRIWFCNLXWBLBIF-UHFFFAOYSA-N
XLogP0.48
TPSA138.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-benzofuran-4,5,6,7-tetracarbonitrile?
The IUPAC name of 1,3-dioxo-2-benzofuran-4,5,6,7-tetracarbonitrile (CID 57458745) is 1,3-dioxo-2-benzofuran-4,5,6,7-tetracarbonitrile.
What is the SMILES notation for 1,3-dioxo-2-benzofuran-4,5,6,7-tetracarbonitrile?
The canonical SMILES for 1,3-dioxo-2-benzofuran-4,5,6,7-tetracarbonitrile is N#Cc1c(C#N)c(C#N)c2c(c1C#N)C(=O)OC2=O.
What is the InChIKey of 1,3-dioxo-2-benzofuran-4,5,6,7-tetracarbonitrile?
The InChIKey is RIWFCNLXWBLBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12N4O3/c13-1-5-6(2-14)8(4-16)10-9(7(5)3-15)11(17)19-12(10)18.
What are the key properties of 1,3-dioxo-2-benzofuran-4,5,6,7-tetracarbonitrile?
1,3-dioxo-2-benzofuran-4,5,6,7-tetracarbonitrile has a molecular weight of 248.16 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-benzofuran-4,5,6,7-tetracarbonitrile is sourced from PubChem (CID 57458745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).