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Molecule
Acetoguanamine
CAS: 542-02-9 · C4H7N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 542-02-9
- Molecular Formula
- C4H7N5
- Molecular Mass
- 125.14 g/mol
Identifiers
CAS Registry Number
542-02-9
SMILES
Cc1nc(=N)[nH]c(=N)[nH]1
InChI Key
NJYZCEFQAIUHSD-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)
Names and Synonyms
- Acetoguanamine Synonym
- 1,3,5-Triazine-2,4-diamine, 6-methyl- Synonym
- s-Triazine, 2,4-diamino-6-methyl- Synonym
- 6-Methyl-1,3,5-triazine-2,4-diamine Synonym
- Acetoguanamine Synonym
- 2,4-Diamino-6-methyl-s-triazine Synonym
- ENT 50715 Synonym
- 2,4-Diamino-6-methyl-1,3,5-triazine Synonym
- 2-Methyl-4,6-diamino-s-triazine Synonym
- 2,6-Diamino-4-methyl-s-triazine Synonym
- NSC 257 Synonym
- 6-Methylguanamine Synonym
- 6-Methyl-2,4-diamino-1,3,5-triazine Synonym
- 2-Methyl-4,6-diamino-1,3,5-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.14 g/mol | CAS Common Chemistry |
| 125.13499999999999 g/mol | RDKit | |
| 125.135 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetoguanamine | CAS Common Chemistry |
| Canonical SMILES | N=1C(=NC(=NC1N)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=NJYZCEFQAIUHSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 263 °C | CAS Common Chemistry |
| Name | Acetoguanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.16999999999999 Ų | RDKit |
| 92.17 Ų | RDKit | |
| LogP | -0.9948400000000004 | RDKit |
| -0.9948 | RDKit | |
| Molar Refractivity | 29.384800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 125.07014522399999 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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140
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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 = 125.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7N5.
