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Molecule
3-(Diethylamino)-7-Oxo-7H-[1]Benzopyrano[3′,2′:3,4]Pyrido[1,2-A]Benzimidazole-6-Carbonitrile
CAS: 52372-36-8 · C23H18N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52372-36-8
- Molecular Formula
- C23H18N4O2
- Molecular Mass
- 382.42 g/mol
Identifiers
CAS Registry Number
52372-36-8
SMILES
CCN(CC)c1ccc2cc3c(oc2c1)c(C#N)c(=O)n1c2ccccc2nc31
InChI Key
UTTFXJZCRVZYQF-UHFFFAOYSA-N
InChI
InChI=1S/C23H18N4O2/c1-3-26(4-2)15-10-9-14-11-16-21(29-20(14)12-15)17(13-24)23(28)27-19-8-6-5-7-18(19)25-22(16)27/h5-12H,3-4H2,1-2H3
Names and Synonyms
- 3-(Diethylamino)-7-Oxo-7H-[1]Benzopyrano[3′,2′:3,4]Pyrido[1,2-A]Benzimidazole-6-Carbonitrile Systematic Name
- 7H-[1]Benzopyrano[3′,2′:3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile, 3-(diethylamino)-7-oxo- Synonym
- 3-(Diethylamino)-7-oxo-7H-[1]benzopyrano[3′,2′:3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile Synonym
- Solvent Red 196 Synonym
- C.I. 505700 Synonym
- C.I. Solvent Red 196 Synonym
- Day-Glo Scioto Red Synonym
- 3-(Diethylamino)-7-oxo-7H-benzo[4,5]imidazo[1,2-a]chromeno[3,2-c]pyridine-6-carbonitrile Synonym
- SR 196 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 382.42 g/mol | CAS Common Chemistry |
| 382.42300000000006 g/mol | RDKit | |
| 382.423 g/mol | RDKit | |
| 383.431 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C(=O)N2C(=NC=3C=CC=CC32)C4=CC5=CC=C(C=C5OC14)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C23H18N4O2/c1-3-26(4-2)15-10-9-14-11-16-21(29-20(14)12-15)17(13-24)23(28)27-19-8-6-5-7-18(19)25-22(16)27/h5-12H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UTTFXJZCRVZYQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Diethylamino)-7-oxo-7H-[1]benzopyrano[3′,2′:3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 74.54 Ų | RDKit |
| LogP | 4.464980000000003 | RDKit |
| 4.465 | RDKit | |
| Molar Refractivity | 114.52200000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1739 | RDKit |
| Exact Mass | 382.14297581600005 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 |
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200 ppm
180
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20
0 ppm
| 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 = 382.42 g/mol. Edit any field — others recompute live.
