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Molecule
2-(Dicyanomethylene)-1,3-Indandione
CAS: 16954-74-8 · C12H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16954-74-8
- Molecular Formula
- C12H4N2O2
- Molecular Mass
- 208.18 g/mol
Identifiers
CAS Registry Number
16954-74-8
SMILES
N#CC(C#N)=C1C(=O)c2ccccc2C1=O
InChI Key
WQFLMIPTYDGFOB-UHFFFAOYSA-N
InChI
InChI=1S/C12H4N2O2/c13-5-7(6-14)10-11(15)8-3-1-2-4-9(8)12(10)16/h1-4H
Names and Synonyms
- 2-(Dicyanomethylene)-1,3-Indandione Systematic Name
- Propanedinitrile, 2-(1,3-dihydro-1,3-dioxo-2H-inden-2-ylidene)- Synonym
- Δ2,α-Indanmalononitrile, 1,3-dioxo- Synonym
- Propanedinitrile, (1,3-dihydro-1,3-dioxo-2H-inden-2-ylidene)- Synonym
- 2-(1,3-Dihydro-1,3-dioxo-2H-inden-2-ylidene)propanedinitrile Synonym
- 2-(Dicyanomethylene)-1,3-indandione Synonym
- (1,3-Dioxoindan-2-ylidene)propanedinitrile Synonym
- 2-(1,3-Dioxo-1H-inden-2(3H)-ylidene)malononitrile Synonym
- 2-(1,3-Dioxo-indan-2-ylidene)-malononitrile Synonym
- 2-(1,3-Dioxoinden-2-ylidene)propanedinitrile Synonym
- 2-(1,3-Dioxo-2,3-dihydro-1H-inden-2-ylidene)propanedinitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.18 g/mol | CAS Common Chemistry |
| 208.176 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)=C1C(=O)C=2C=CC=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H4N2O2/c13-5-7(6-14)10-11(15)8-3-1-2-4-9(8)12(10)16/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=WQFLMIPTYDGFOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 281 °C | CAS Common Chemistry |
| Name | 2-(Dicyanomethylene)-1,3-indandione | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.72 Ų | RDKit |
| LogP | 1.40936 | RDKit |
| 1.4094 | RDKit | |
| Molar Refractivity | 53.35500000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 208.027277368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 208.18 g/mol. Edit any field — others recompute live.
