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Molecule
3-[[4-[2-(2,6-Dibromo-4-Nitrophenyl)Diazenyl]Phenyl]Ethylamino]Propanenitrile
CAS: 12270-45-0 · C17H15Br2N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 12270-45-0
- Molecular Formula
- C17H15Br2N5O2
- Molecular Mass
- 481.15 g/mol
Identifiers
CAS Registry Number
12270-45-0
SMILES
CCN(CCC#N)c1ccc(N=Nc2c(Br)cc([N+](=O)[O-])cc2Br)cc1
InChI Key
MWMJPPMTXZJLIK-UHFFFAOYSA-N
InChI
InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3
Names and Synonyms
- 3-[[4-[2-(2,6-Dibromo-4-Nitrophenyl)Diazenyl]Phenyl]Ethylamino]Propanenitrile Synonym
- Propanenitrile, 3-[[4-[2-(2,6-dibromo-4-nitrophenyl)diazenyl]phenyl]ethylamino]- Synonym
- Propanenitrile, 3-[[4-[(2,6-dibromo-4-nitrophenyl)azo]phenyl]ethylamino]- Synonym
- 3-[[4-[2-(2,6-Dibromo-4-nitrophenyl)diazenyl]phenyl]ethylamino]propanenitrile Synonym
- Disperse Orange 61 Synonym
- C.I. 111355 Synonym
- Palanil Yellow Brown REL Synonym
- C.I. Disperse Orange 61 Synonym
- Navilene Yellow Brown REL Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 481.15 g/mol | CAS Common Chemistry |
| 481.1480000000001 g/mol | RDKit | |
| 481.148 g/mol | RDKit | |
| Canonical SMILES | N#CCCN(C1=CC=C(N=NC2=C(Br)C=C(C=C2Br)N(=O)=O)C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MWMJPPMTXZJLIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[[4-[2-(2,6-Dibromo-4-nitrophenyl)diazenyl]phenyl]ethylamino]propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.89 Ų | RDKit |
| LogP | 6.275180000000004 | RDKit |
| 6.2752 | RDKit | |
| Molar Refractivity | 107.23140000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 478.95924892 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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| 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 = 481.15 g/mol. Edit any field — others recompute live.
