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Molecule
Antipyrine
CAS: 60-80-0 · C11H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60-80-0
- Molecular Formula
- C11H12N2O
- Molecular Mass
- 188.23 g/mol
Identifiers
CAS Registry Number
60-80-0
SMILES
Cc1cc(=O)n(-c2ccccc2)n1C
InChI Key
VEQOALNAAJBPNY-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
Names and Synonyms
- Antipyrine Synonym
- 3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl- Synonym
- Antipyrine Synonym
- 1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one Synonym
- Analgesine Synonym
- Anodynine Synonym
- Dimethyloxychinizin Synonym
- Dimethyloxyquinazine Synonym
- 2,3-Dimethyl-1-phenyl-3-pyrazolin-5-one Synonym
- 2,3-Dimethyl-1-phenyl-5-pyrazolone Synonym
- Fenazone Synonym
- Oxydimethylquinazine Synonym
- Parodyne Synonym
- Phenazone Synonym
- 1-Phenyl-2,3-dimethyl-5-pyrazolone Synonym
- Sedatine Synonym
- Phenazone (pharmaceutical) Synonym
- Azophen Synonym
- Phenylone Synonym
- Antipyrin Synonym
- Phenazon Synonym
- Antipirin Synonym
- Phenylon Synonym
- Anodynin Synonym
- Pyrazophyl Synonym
- Sedatin Synonym
- Methozin Synonym
- Apirelina Synonym
- Azophene Synonym
- Analgesin Synonym
- Dentigoa N Synonym
- Eu-Med mono Synonym
- 1,5-Dimethyl-2-phenyl-1,2-dihydropyrazol-3-one Synonym
- NSC 7945 Synonym
- 1,5-Dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one Synonym
- 1,5-Dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one Synonym
- 1,5-Dimethyl-2-phenylpyrazol-3-one Synonym
- 1,5-Dimethyl-2-phenyl-1H-pyrazol-3(2H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 188.23000000000002 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.19 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 319 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(N(N1C=2C=CC=CC2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | Antipyrine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.93 Ų | RDKit |
| LogP | 1.4844199999999999 | RDKit |
| 1.4844 | RDKit | |
| Molar Refractivity | 55.74700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 188.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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Quick conversion
MW = 188.23 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12N2O.
