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Molecule
2-Benzoyl-1H-Indene-1,3(2H)-Dione
CAS: 1785-95-1 · C16H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1785-95-1
- Molecular Formula
- C16H10O3
- Molecular Mass
- 250.25 g/mol
Identifiers
CAS Registry Number
1785-95-1
SMILES
O=C(c1ccccc1)C1C(=O)c2ccccc2C1=O
InChI Key
UURMMRCWXJLUKF-UHFFFAOYSA-N
InChI
InChI=1S/C16H10O3/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)16(13)19/h1-9,13H
Names and Synonyms
- 2-Benzoyl-1H-Indene-1,3(2H)-Dione Synonym
- 1H-Indene-1,3(2H)-dione, 2-benzoyl- Synonym
- 1,3-Indandione, 2-benzoyl- Synonym
- 2-Benzoyl-1H-indene-1,3(2H)-dione Synonym
- 2-Benzoyl-1,3-indandione Synonym
- 2-Benzoylindandione Synonym
- NSC 14011 Synonym
- NSC 631512 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.25 g/mol | CAS Common Chemistry |
| 250.25299999999996 g/mol | RDKit | |
| 250.253 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2C(=O)C=3C=CC=CC3C2=O | CAS Common Chemistry |
| InChI | InChI=1S/C16H10O3/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)16(13)19/h1-9,13H | CAS Common Chemistry |
| InChI Key | InChIKey=UURMMRCWXJLUKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | 2-Benzoyl-1H-indene-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 2.5647 | RDKit |
| Molar Refractivity | 69.36550000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 250.06299418 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.
External Resources
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MW = 250.25 g/mol. Edit any field — others recompute live.
