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Molecule
(±)-Acenocoumarol
CAS: 152-72-7 · C19H15NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 152-72-7
- Molecular Formula
- C19H15NO6
- Molecular Mass
- 353.33 g/mol
Identifiers
CAS Registry Number
152-72-7
SMILES
CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChI Key
VABCILAOYCMVPS-UHFFFAOYSA-N
InChI
InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3
Names and Synonyms
- (±)-Acenocoumarol Synonym
- Nicoumalone Synonym
- 3-[α-(p-Nitrophenol)-β-acetylethyl]-4-hydroxycoumarin Synonym
- 3-(α-p-Nitrophenyl-β-acetylethyl)-4-hydroxycoumarin Synonym
- 2H-1-Benzopyran-2-one, 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]- Synonym
- Acenocoumarol Synonym
- Coumarin, 3-(α-acetonyl-p-nitrobenzyl)-4-hydroxy- Synonym
- 4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-1-benzopyran-2-one Synonym
- G 23,350 Synonym
- Acenocoumarin Synonym
- 3-(α-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin Synonym
- 3-(α-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin Synonym
- 3-(Alpha-acetonyl-4-nitrobenzyl)-4-hydroxycoumarin Synonym
- Sincoumar Synonym
- Sinthrom Synonym
- Sintrom Synonym
- Syncoumar Synonym
- Syncumar Synonym
- Syntrom Synonym
- Nitrowarfarin Synonym
- 3-[α-(4′-Nitrophenyl)-β-acetylethyl]-4-hydroxycoumarin Synonym
- 3-[2-Acetyl-1-(p-nitrophenyl)ethyl]-4-hydroxycoumarin Synonym
- 4-Hydroxy-2-oxo-3-[3-oxo-1-(4-nitrophenyl)butyl]-2H-chromene Synonym
- Sinkumar Synonym
- Ascumar Synonym
- G 23350 Synonym
- Zotil Synonym
- Sinthrome Synonym
- Sintroma Synonym
- Trombostop Synonym
- (±)-Acenocoumarin Synonym
- (±)-Acenocoumarol Synonym
- (±)-p-Nitrowarfarin Synonym
- (±)-Nicoumalone Synonym
- DL-3-(α-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin Synonym
- Sintrom Mitis Synonym
- Minisintrom Synonym
- Acitrom Synonym
- Acenokumarol Synonym
- Acebron Synonym
- Neo-Sintrom Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.33 g/mol | CAS Common Chemistry |
| 353.33000000000004 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=CC=CC2C(O)=C1C(C3=CC=C(C=C3)N(=O)=O)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VABCILAOYCMVPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196-199 °C | CAS Common Chemistry |
| Name | (±)-Acenocoumarol | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 110.65 Ų | RDKit |
| 101.9 Ų | chempirical lib | |
| LogP | 3.517800000000003 | RDKit |
| 3.5178 | RDKit | |
| Molar Refractivity | 94.38620000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 353.08993719999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 353.33 g/mol. Edit any field — others recompute live.
