Back to Search
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
Names and Synonyms:
Hc Red 13
Ethanol, 2,2′-[(4-amino-3-nitrophenyl)imino]bis-, monohydrochloride
HC Red No. 13
HC Red 13
Identifiers:
SMILES:
Cl.Nc1ccc(N(CCO)CCO)cc1[N+](=O)[O-]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.71 g/mol | CAS Common Chemistry |
| 277.70799999999997 g/mol | RDKit | |
| 277.08293367199997 g/mol | RDKit | |
| 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 |
| LogP | 0.3898000000000001 | RDKit |
| Molar Refractivity | 71.14140000000002 | RDKit |
