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Molecule
Carbamimidic Acid, Methyl Ester, Hydrochloride (1:1)
CAS: 5329-33-9 · C2H7ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5329-33-9
- Molecular Formula
- C2H7ClN2O
- Molecular Mass
- 110.54 g/mol
Identifiers
CAS Registry Number
5329-33-9
SMILES
COC(=N)N.Cl
InChI Key
MUDVUWOLBJRUGF-UHFFFAOYSA-N
InChI
InChI=1S/C2H6N2O.ClH/c1-5-2(3)4;/h1H3,(H3,3,4);1H
Names and Synonyms
- Carbamimidic Acid, Methyl Ester, Hydrochloride (1:1) Synonym
- Carbamimidic acid, methyl ester, hydrochloride (1:1) Synonym
- Pseudourea, 2-methyl-, monohydrochloride Synonym
- Carbamimidic acid, methyl ester, monohydrochloride Synonym
- Pseudourea, 2-methyl-, hydrochloride Synonym
- O-Methylisourea hydrochloride Synonym
- 2-Methylpseudourea hydrochloride Synonym
- O-Methyluronium chloride Synonym
- Methyl carbamimidate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.54 g/mol | CAS Common Chemistry |
| 110.54400000000001 g/mol | RDKit | |
| 110.544 g/mol | RDKit | |
| 110.541 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=C(OC)N | CAS Common Chemistry |
| InChI | InChI=1S/C2H6N2O.ClH/c1-5-2(3)4;/h1H3,(H3,3,4);1H | CAS Common Chemistry |
| InChI Key | InChIKey=MUDVUWOLBJRUGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-124 °C (decomp) @ Solvent: Methanol | CAS Common Chemistry |
| Name | Carbamimidic acid, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 59.099999999999994 Ų | RDKit |
| 59.1 Ų | RDKit | |
| LogP | -0.05192999999999981 | RDKit |
| -0.0519 | RDKit | |
| Molar Refractivity | 26.1711 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 110.024690524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 110.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H7ClN2O.
