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Molecule
Lumichrome
CAS: 1086-80-2 · C12H10N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1086-80-2
- Molecular Formula
- C12H10N4O2
- Molecular Mass
- 242.24 g/mol
Identifiers
CAS Registry Number
1086-80-2
SMILES
Cc1cc2nc3nc(O)nc(O)c3nc2cc1C
InChI Key
ZJTJUVIJVLLGSP-UHFFFAOYSA-N
InChI
InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
Names and Synonyms
- Lumichrome Synonym
- Benzo[g]pteridine-2,4(1H,3H)-dione, 7,8-dimethyl- Synonym
- Alloxazine, 7,8-dimethyl- Synonym
- 7,8-Dimethylbenzo[g]pteridine-2,4(1H,3H)-dione Synonym
- Lumichrome Synonym
- 7,8-Dimethylalloxazine Synonym
- 7,8-Dimethylisoalloxazine Synonym
- Riboflavin lumichrome Synonym
- NSC 96911 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.24 g/mol | CAS Common Chemistry |
| 242.238 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C2NC=3C=C(C(=CC3N=C2C(=O)N1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=ZJTJUVIJVLLGSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Lumichrome | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 92.02000000000001 Ų | RDKit |
| 92.02 Ų | RDKit | |
| 89.9 Ų | chempirical lib | |
| LogP | 1.6010399999999996 | RDKit |
| 1.601 | RDKit | |
| Molar Refractivity | 65.43760000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 242.08037556 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 = 242.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10N4O2.
