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Molecule
3-Amino-2-Phenyl-1H-Inden-1-One
CAS: 1947-47-3 · C15H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1947-47-3
- Molecular Formula
- C15H11NO
- Molecular Mass
- 221.26 g/mol
Identifiers
CAS Registry Number
1947-47-3
SMILES
NC1=C(c2ccccc2)C(=O)c2ccccc21
InChI Key
HLEKBTIHDXNOQP-UHFFFAOYSA-N
InChI
InChI=1S/C15H11NO/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9H,16H2
Names and Synonyms
- 3-Amino-2-Phenyl-1H-Inden-1-One Systematic Name
- 1H-Inden-1-one, 3-amino-2-phenyl- Synonym
- Indone, 3-amino-2-phenyl- Synonym
- 3-Amino-2-phenyl-1H-inden-1-one Synonym
- 3-Amino-2-phenylindene-1-one Synonym
- NSC 156175 Synonym
- 3-Amino-2-phenylinden-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.26 g/mol | CAS Common Chemistry |
| 221.25899999999996 g/mol | RDKit | |
| 221.259 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(N)=C1C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H11NO/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9H,16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HLEKBTIHDXNOQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 266-268 °C | CAS Common Chemistry |
| Name | 3-Amino-2-phenyl-1H-inden-1-one | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 2.709900000000001 | RDKit |
| 2.7099 | RDKit | |
| Molar Refractivity | 68.21590000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 221.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 221.26 g/mol. Edit any field — others recompute live.
