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Molecule
Aristolactam
CAS: 13395-02-3 · C17H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13395-02-3
- Molecular Formula
- C17H11NO4
- Molecular Mass
- 293.28 g/mol
Identifiers
CAS Registry Number
13395-02-3
SMILES
COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(O)=N1
InChI Key
MXOKGWUJNGEKBH-UHFFFAOYSA-N
InChI
InChI=1S/C17H11NO4/c1-20-12-4-2-3-8-9(12)5-11-14-10(17(19)18-11)6-13-16(15(8)14)22-7-21-13/h2-6H,7H2,1H3,(H,18,19)
Names and Synonyms
- Aristolactam Synonym
- Benzo[f]-1,3-benzodioxolo[6,5,4-cd]indol-5(6H)-one, 8-methoxy- Synonym
- 8-Methoxybenzo[f]-1,3-benzodioxolo[6,5,4-cd]indol-5(6H)-one Synonym
- Aristololactam Synonym
- Aristolactam Synonym
- Aristolactam I Synonym
- Aristololactam I Synonym
- NSC 87406 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.28 g/mol | CAS Common Chemistry |
| 293.27799999999996 g/mol | RDKit | |
| 293.278 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=C3C(OC)=CC=CC3=C4C=5OCOC5C=C1C24 | CAS Common Chemistry |
| InChI | InChI=1S/C17H11NO4/c1-20-12-4-2-3-8-9(12)5-11-14-10(17(19)18-11)6-13-16(15(8)14)22-7-21-13/h2-6H,7H2,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=MXOKGWUJNGEKBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 319 °C | CAS Common Chemistry |
| Name | Aristolactam | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 60.28 Ų | RDKit |
| LogP | 3.6800000000000024 | RDKit |
| 3.68 | RDKit | |
| Molar Refractivity | 82.95480000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 293.06880783200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 293.28 g/mol. Edit any field — others recompute live.
