2-[(2,3-dioxo-1H-inden-1-yl)methylidene]propanedinitrile

C13H6N2O2 — CID 18625073

IUPAC2-[(2,3-dioxo-1H-inden-1-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=CC1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C13H6N2O2/c14-6-8(7-15)5-11-9-3-1-2-4-10(9)12(16)13(11)17/h1-5,11H
InChIKeyYXPJQHRNYIOTQB-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.51
Rot. Bonds1

About 2-[(2,3-dioxo-1H-inden-1-yl)methylidene]propanedinitrile

2-[(2,3-dioxo-1H-inden-1-yl)methylidene]propanedinitrile (PubChem CID 18625073) has the molecular formula C13H6N2O2 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-[(2,3-dioxo-1H-inden-1-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,3-dioxo-1H-inden-1-yl)methylidene]propanedinitrile
PubChem CID18625073
Molecular FormulaC13H6N2O2
Molecular Weight222.20 g/mol
Exact Mass222.04
IUPAC Name2-[(2,3-dioxo-1H-inden-1-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=CC1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C13H6N2O2/c14-6-8(7-15)5-11-9-3-1-2-4-10(9)12(16)13(11)17/h1-5,11H
InChIKeyYXPJQHRNYIOTQB-UHFFFAOYSA-N
XLogP1.51
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dioxo-1H-inden-1-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,3-dioxo-1H-inden-1-yl)methylidene]propanedinitrile (CID 18625073) is 2-[(2,3-dioxo-1H-inden-1-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,3-dioxo-1H-inden-1-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,3-dioxo-1H-inden-1-yl)methylidene]propanedinitrile is N#CC(C#N)=CC1C(=O)C(=O)c2ccccc21.
What is the InChIKey of 2-[(2,3-dioxo-1H-inden-1-yl)methylidene]propanedinitrile?
The InChIKey is YXPJQHRNYIOTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N2O2/c14-6-8(7-15)5-11-9-3-1-2-4-10(9)12(16)13(11)17/h1-5,11H.
What are the key properties of 2-[(2,3-dioxo-1H-inden-1-yl)methylidene]propanedinitrile?
2-[(2,3-dioxo-1H-inden-1-yl)methylidene]propanedinitrile has a molecular weight of 222.20 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dioxo-1H-inden-1-yl)methylidene]propanedinitrile is sourced from PubChem (CID 18625073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).