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Molecule
(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
Identifiers
CAS Registry Number
152460-08-7
SMILES
Cc1ccc([N+](=O)[O-])cc1NC(=N)N.O=[N+]([O-])O
InChI Key
IINMQQJNRFDBMV-UHFFFAOYSA-N
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)
Names and Synonyms
- (2-Methyl-5-Nitrophenyl)Guanidine Nitrate Synonym
- Guanidine, N-(2-methyl-5-nitrophenyl)-, nitrate (1:1) Synonym
- Guanidine, (2-methyl-5-nitrophenyl)-, mononitrate Synonym
- (2-Methyl-5-nitrophenyl)guanidine nitrate Synonym
- N-(2-Methyl-5-nitrophenyl)guanidine nitrate Synonym
- 1-(2-Methyl-5-nitrophenyl)guanidine nitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.21 g/mol | CAS Common Chemistry |
| 257.206 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 |
| 0.8609 | RDKit | |
| Molar Refractivity | 62.1511 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 257.076018452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 257.21 g/mol. Edit any field — others recompute live.
