5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile

C20H8N2O5 — CID 177259700

IUPAC5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile
SMILESN#CC1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)C(C#N)C4=O)cc2C1=O
InChIInChI=1S/C20H8N2O5/c21-7-15-17(23)11-3-1-9(5-13(11)19(15)25)27-10-2-4-12-14(6-10)20(26)16(8-22)18(12)24/h1-6,15-16H
InChIKeyNDWRZMXAGNSLQH-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.52
Rot. Bonds2

About 5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile

5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile (PubChem CID 177259700) has the molecular formula C20H8N2O5 and a molecular weight of 356.29 g/mol. Its IUPAC name is 5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile.

Molecular Properties

Compound Name5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile
PubChem CID177259700
Molecular FormulaC20H8N2O5
Molecular Weight356.29 g/mol
Exact Mass356.04
IUPAC Name5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile
SMILESN#CC1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)C(C#N)C4=O)cc2C1=O
InChIInChI=1S/C20H8N2O5/c21-7-15-17(23)11-3-1-9(5-13(11)19(15)25)27-10-2-4-12-14(6-10)20(26)16(8-22)18(12)24/h1-6,15-16H
InChIKeyNDWRZMXAGNSLQH-UHFFFAOYSA-N
XLogP2.52
TPSA125.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile?
The IUPAC name of 5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile (CID 177259700) is 5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile.
What is the SMILES notation for 5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile?
The canonical SMILES for 5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile is N#CC1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)C(C#N)C4=O)cc2C1=O.
What is the InChIKey of 5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile?
The InChIKey is NDWRZMXAGNSLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8N2O5/c21-7-15-17(23)11-3-1-9(5-13(11)19(15)25)27-10-2-4-12-14(6-10)20(26)16(8-22)18(12)24/h1-6,15-16H.
What are the key properties of 5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile?
5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile has a molecular weight of 356.29 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyano-1,3-dioxoinden-5-yl)oxy-1,3-dioxoindene-2-carbonitrile is sourced from PubChem (CID 177259700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).