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Molecule
Dictamnine
CAS: 484-29-7 · C12H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 484-29-7
- Molecular Formula
- C12H9NO2
- Molecular Mass
- 199.21 g/mol
Identifiers
CAS Registry Number
484-29-7
SMILES
COc1c2ccccc2nc2occc12
InChI Key
WIONIXOBNMDJFJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3
Names and Synonyms
- Dictamnine Synonym
- Furo[2,3-b]quinoline, 4-methoxy- Synonym
- Dictamnine Synonym
- 4-Methoxyfuro[2,3-b]quinoline Synonym
- Dictamine Synonym
- Dectamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.21 g/mol | CAS Common Chemistry |
| 199.20899999999995 g/mol | RDKit | |
| 199.209 g/mol | RDKit | |
| 200.217 g/mol | chempirical lib | |
| Canonical SMILES | N1=C2OC=CC2=C(OC)C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WIONIXOBNMDJFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133.5 °C | CAS Common Chemistry |
| Name | Dictamnine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 35.260000000000005 Ų | RDKit |
| 35.26 Ų | RDKit | |
| LogP | 2.989600000000001 | RDKit |
| 2.9896 | RDKit | |
| Molar Refractivity | 58.06700000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| Exact Mass | 199.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 199.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO2.
