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(2-Methyl-5-Nitrophenyl)Guanidine Nitrate
CAS: 152460-08-7 | C8H11N5O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
152460-08-7
Molecular Formula:
C8H11N5O5
Molecular Mass:
257.21 g/mol
Names and Synonyms:
(2-Methyl-5-Nitrophenyl)Guanidine Nitrate
Guanidine, N-(2-methyl-5-nitrophenyl)-, nitrate (1:1)
Guanidine, (2-methyl-5-nitrophenyl)-, mononitrate
(2-Methyl-5-nitrophenyl)guanidine nitrate
N-(2-Methyl-5-nitrophenyl)guanidine nitrate
1-(2-Methyl-5-nitrophenyl)guanidine nitrate
Identifiers:
SMILES:
Cc1ccc([N+](=O)[O-])cc1NC(=N)N.O=[N+]([O-])O
InChI:
InChI=1S/C8H10N4O2.HNO3/c1-5-2-3-6(12(13)14)4-7(5)11-8(9)10;2-1(3)4/h2-4H,1H3,(H4,9,10,11);(H,2,3,4)
Key Properties
Melting Point
218-219 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 257.21 g/mol | CAS Common Chemistry |
| 257.206 g/mol | RDKit | |
| 257.076018452 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)O.O=N(=O)C1=CC=C(C(=C1)NC(=N)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N4O2.HNO3/c1-5-2-3-6(12(13)14)4-7(5)11-8(9)10;2-1(3)4/h2-4H,1H3,(H4,9,10,11);(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=IINMQQJNRFDBMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-219 °C | CAS Common Chemistry |
| Name | (2-Methyl-5-nitrophenyl)guanidine nitrate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 168.41 Ų | RDKit |
| LogP | 0.8608899999999997 | RDKit |
| Molar Refractivity | 62.1511 | RDKit |
