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Molecule
Hc Red 13
CAS: 94158-13-1 · C10H16ClN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94158-13-1
- Molecular Formula
- C10H16ClN3O4
- Molecular Mass
- 277.71 g/mol
Identifiers
CAS Registry Number
94158-13-1
SMILES
Cl.Nc1ccc(N(CCO)CCO)cc1[N+](=O)[O-]
InChI Key
ASAQRGCLIPUSEK-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N3O4.ClH/c11-9-2-1-8(7-10(9)13(16)17)12(3-5-14)4-6-15;/h1-2,7,14-15H,3-6,11H2;1H
Names and Synonyms
- Hc Red 13 Synonym
- Ethanol, 2,2′-[(4-amino-3-nitrophenyl)imino]bis-, monohydrochloride Synonym
- HC Red No. 13 Synonym
- HC Red 13 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.71 g/mol | CAS Common Chemistry |
| 277.70799999999997 g/mol | RDKit | |
| 277.708 g/mol | RDKit | |
| 277.705 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=N(=O)C1=CC(=CC=C1N)N(CCO)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N3O4.ClH/c11-9-2-1-8(7-10(9)13(16)17)12(3-5-14)4-6-15;/h1-2,7,14-15H,3-6,11H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ASAQRGCLIPUSEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | HC Red 13 | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.86000000000001 Ų | RDKit |
| 112.86 Ų | RDKit | |
| 107.79 Ų | chempirical lib | |
| LogP | 0.3898000000000001 | RDKit |
| 0.3898 | RDKit | |
| Molar Refractivity | 71.14140000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 277.08293367199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
External Resources
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MW = 277.71 g/mol. Edit any field — others recompute live.
