2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile

C20H6N4O4 — CID 71763219

IUPAC2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1coc2cc3occ(C=C(C#N)C#N)c(=O)c3cc2c1=O
InChIInChI=1S/C20H6N4O4/c21-5-11(6-22)1-13-9-27-17-4-18-16(3-15(17)19(13)25)20(26)14(10-28-18)2-12(7-23)8-24/h1-4,9-10H
InChIKeyKWTKOVIIBCXMIK-UHFFFAOYSA-N
MW366.29 g/mol
LogP2.76
Rot. Bonds2

About 2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile

2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile (PubChem CID 71763219) has the molecular formula C20H6N4O4 and a molecular weight of 366.29 g/mol. Its IUPAC name is 2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile
PubChem CID71763219
Molecular FormulaC20H6N4O4
Molecular Weight366.29 g/mol
Exact Mass366.04
IUPAC Name2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1coc2cc3occ(C=C(C#N)C#N)c(=O)c3cc2c1=O
InChIInChI=1S/C20H6N4O4/c21-5-11(6-22)1-13-9-27-17-4-18-16(3-15(17)19(13)25)20(26)14(10-28-18)2-12(7-23)8-24/h1-4,9-10H
InChIKeyKWTKOVIIBCXMIK-UHFFFAOYSA-N
XLogP2.76
TPSA155.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile (CID 71763219) is 2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1coc2cc3occ(C=C(C#N)C#N)c(=O)c3cc2c1=O.
What is the InChIKey of 2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile?
The InChIKey is KWTKOVIIBCXMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H6N4O4/c21-5-11(6-22)1-13-9-27-17-4-18-16(3-15(17)19(13)25)20(26)14(10-28-18)2-12(7-23)8-24/h1-4,9-10H.
What are the key properties of 2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile?
2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile has a molecular weight of 366.29 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-dicyanoethenyl)-4,6-dioxopyrano[3,2-g]chromen-7-yl]methylidene]propanedinitrile is sourced from PubChem (CID 71763219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).