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3-(Phenylamino)-2-Cyclohexen-1-One
CAS: 24706-50-1 | C12H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24706-50-1
Molecular Formula:
C12H13NO
Molecular Mass:
187.24 g/mol
Names and Synonyms:
3-(Phenylamino)-2-Cyclohexen-1-One
2-Cyclohexen-1-one, 3-(phenylamino)-
2-Cyclohexen-1-one, 3-anilino-
3-(Phenylamino)-2-cyclohexen-1-one
3-Anilino-2-cyclohexen-1-one
3-Phenylamino-2-cyclohexenone
NSC 166087
Identifiers:
SMILES:
O=C1C=C(Nc2ccccc2)CCC1
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
Key Properties
Melting Point
173-174 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.24 g/mol | CAS Common Chemistry |
| 187.24199999999996 g/mol | RDKit | |
| 187.099714036 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 |
| Molar Refractivity | 57.00570000000003 | RDKit |
