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Molecule
Aristolochic Acid Ii
CAS: 475-80-9 · C16H9NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 475-80-9
- Molecular Formula
- C16H9NO6
- Molecular Mass
- 311.25 g/mol
Identifiers
CAS Registry Number
475-80-9
SMILES
O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2
InChI Key
MEEXETVZNQYRSP-UHFFFAOYSA-N
InChI
InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)
Names and Synonyms
- Aristolochic Acid Ii Synonym
- Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 6-nitro- Synonym
- Aristolochic acid II Synonym
- 6-Nitrophenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid Synonym
- 3,4-(Methylenedioxy)-10-nitrophenanthrene-1-carboxylic acid Synonym
- Aristolochic acid B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.25 g/mol | CAS Common Chemistry |
| 311.2490000000001 g/mol | RDKit | |
| 311.249 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2OCOC2C=3C=4C=CC=CC4C=C(C13)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=MEEXETVZNQYRSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 269-271 °C (decomp) | CAS Common Chemistry |
| Name | Aristolochic acid II | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 98.9 Ų | RDKit |
| 94.06 Ų | chempirical lib | |
| LogP | 3.328100000000002 | RDKit |
| 3.3281 | RDKit | |
| Molar Refractivity | 81.19070000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 311.04298700799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 311.25 g/mol. Edit any field — others recompute live.
