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(±)-Acenocoumarol
CAS: 152-72-7 | C19H15NO6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
152-72-7
Molecular Formula:
C19H15NO6
Molecular Mass:
353.33 g/mol
Names and Synonyms:
(±)-Acenocoumarol
Nicoumalone
3-[α-(p-Nitrophenol)-β-acetylethyl]-4-hydroxycoumarin
3-(α-p-Nitrophenyl-β-acetylethyl)-4-hydroxycoumarin
2H-1-Benzopyran-2-one, 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-
Acenocoumarol
Coumarin, 3-(α-acetonyl-p-nitrobenzyl)-4-hydroxy-
4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-1-benzopyran-2-one
G 23,350
Acenocoumarin
3-(α-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin
3-(α-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin
3-(Alpha-acetonyl-4-nitrobenzyl)-4-hydroxycoumarin
Sincoumar
Sinthrom
Sintrom
Syncoumar
Syncumar
Syntrom
Nitrowarfarin
3-[α-(4′-Nitrophenyl)-β-acetylethyl]-4-hydroxycoumarin
3-[2-Acetyl-1-(p-nitrophenyl)ethyl]-4-hydroxycoumarin
4-Hydroxy-2-oxo-3-[3-oxo-1-(4-nitrophenyl)butyl]-2H-chromene
Sinkumar
Ascumar
G 23350
Zotil
Sinthrome
Sintroma
Trombostop
(±)-Acenocoumarin
(±)-Acenocoumarol
(±)-p-Nitrowarfarin
(±)-Nicoumalone
DL-3-(α-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin
Sintrom Mitis
Minisintrom
Acitrom
Acenokumarol
Acebron
Neo-Sintrom
Identifiers:
SMILES:
CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
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
Key Properties
Melting Point
196-199 °C
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 | 353.33 g/mol | CAS Common Chemistry |
| 353.33000000000004 g/mol | RDKit | |
| 353.08993719999995 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 |
| LogP | 3.517800000000003 | RDKit |
| Molar Refractivity | 94.38620000000004 | RDKit |
