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Molecule
2-[(Methoxy)(4-Phenoxyphenyl)Methylene]Malononitrile
CAS: 330792-69-3 · C17H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 330792-69-3
- Molecular Formula
- C17H12N2O2
- Molecular Mass
- 276.30 g/mol
Identifiers
CAS Registry Number
330792-69-3
SMILES
COC(=C(C#N)C#N)c1ccc(Oc2ccccc2)cc1
InChI Key
IRVRZQLHMPWLLY-UHFFFAOYSA-N
InChI
InChI=1S/C17H12N2O2/c1-20-17(14(11-18)12-19)13-7-9-16(10-8-13)21-15-5-3-2-4-6-15/h2-10H,1H3
Names and Synonyms
- 2-[(Methoxy)(4-Phenoxyphenyl)Methylene]Malononitrile Systematic Name
- Propanedinitrile, 2-[methoxy(4-phenoxyphenyl)methylene]- Synonym
- Propanedinitrile, [methoxy(4-phenoxyphenyl)methylene]- Synonym
- 2-[Methoxy(4-phenoxyphenyl)methylene]propanedinitrile Synonym
- 1,1-Dicyano-2-methoxy-2-(4-phenoxyphenyl)ethene Synonym
- 2-[(Methoxy)(4-phenoxyphenyl)methylene]malononitrile Synonym
- 2-[Methoxy(4-phenoxyphenyl)methylene]Propanedinitrile Synonym
- 2-[Methoxy-(4-phenoxyphenyl)methylidene]propanedinitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.30 g/mol | CAS Common Chemistry |
| 276.295 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)=C(OC)C1=CC=C(OC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H12N2O2/c1-20-17(14(11-18)12-19)13-7-9-16(10-8-13)21-15-5-3-2-4-6-15/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRVRZQLHMPWLLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(Methoxy)(4-phenoxyphenyl)methylene]malononitrile | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.03999999999999 Ų | RDKit |
| 66.04 Ų | RDKit | |
| LogP | 3.883560000000003 | RDKit |
| 3.8836 | RDKit | |
| Molar Refractivity | 78.11300000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 276.089877624 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
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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 = 276.30 g/mol. Edit any field — others recompute live.
