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Molecule
Aristolochic Acid
CAS: 313-67-7 · C17H11NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 313-67-7
- Molecular Formula
- C17H11NO7
- Molecular Mass
- 341.28 g/mol
Identifiers
CAS Registry Number
313-67-7
SMILES
COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChI Key
BBFQZRXNYIEMAW-UHFFFAOYSA-N
InChI
InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)
Names and Synonyms
- Aristolochic Acid Synonym
- Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro- Synonym
- 8-Methoxy-6-nitrophenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid Synonym
- Aristolochic acid I Synonym
- Tardolyt Synonym
- TR 1736 Synonym
- Aristolochic acid Synonym
- Aristolochic acid A Synonym
- Aristolochic acid 1 Synonym
- NSC 11926 Synonym
- NSC 50413 Synonym
- Aristolochia A Synonym
- 8-Methoxy-3,4-methylenedioxy-10-nitrophenanthrene-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.28 g/mol | CAS Common Chemistry |
| 341.2750000000001 g/mol | RDKit | |
| 341.275 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aristolochic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=2OCOC2C3=C4C=CC=C(OC)C4=CC(=C13)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=BBFQZRXNYIEMAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 278 °C (decomp) | CAS Common Chemistry |
| Name | Aristolochic acid | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 108.13000000000001 Ų | RDKit |
| 108.13 Ų | RDKit | |
| 103.29 Ų | chempirical lib | |
| LogP | 3.336700000000002 | RDKit |
| 3.3367 | RDKit | |
| Molar Refractivity | 87.74270000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 341.053551692 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 = 341.28 g/mol. Edit any field — others recompute live.
