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Molecule
3-(Phenylamino)-2-Cyclohexen-1-One
CAS: 24706-50-1 · C12H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24706-50-1
- Molecular Formula
- C12H13NO
- Molecular Mass
- 187.24 g/mol
Identifiers
CAS Registry Number
24706-50-1
SMILES
O=C1C=C(Nc2ccccc2)CCC1
InChI Key
IVONJXTZXFTWNA-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-3,5-6,9,13H,4,7-8H2
Names and Synonyms
- 3-(Phenylamino)-2-Cyclohexen-1-One Synonym
- 2-Cyclohexen-1-one, 3-(phenylamino)- Synonym
- 2-Cyclohexen-1-one, 3-anilino- Synonym
- 3-(Phenylamino)-2-cyclohexen-1-one Synonym
- 3-Anilino-2-cyclohexen-1-one Synonym
- 3-Phenylamino-2-cyclohexenone Synonym
- NSC 166087 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.24 g/mol | CAS Common Chemistry |
| 187.24199999999996 g/mol | RDKit | |
| 187.242 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(NC=2C=CC=CC2)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-3,5-6,9,13H,4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IVONJXTZXFTWNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173-174 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 3-(Phenylamino)-2-cyclohexen-1-one | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 2.735400000000001 | RDKit |
| 2.7354 | RDKit | |
| Molar Refractivity | 57.00570000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 187.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 187.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13NO.
