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Molecule
Creatinine Hydrochloride
CAS: 19230-81-0 · C4H8ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19230-81-0
- Molecular Formula
- C4H8ClN3O
- Molecular Mass
- 149.58 g/mol
Identifiers
CAS Registry Number
19230-81-0
SMILES
CN1CC(O)=NC1=N.Cl
InChI Key
PJYONPGZTHDDJM-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N3O.ClH/c1-7-2-3(8)6-4(7)5;/h2H2,1H3,(H2,5,6,8);1H
Names and Synonyms
- Creatinine Hydrochloride Common Name
- 4H-Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl-, hydrochloride (1:1) Synonym
- Creatinine, monohydrochloride Synonym
- 4H-Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl-, monohydrochloride Synonym
- 2-Imidazolin-4-one, 2-amino-1-methyl-, monohydrochloride Synonym
- Creatinine hydrochloride Synonym
- 2-Amino-1-methyl-1,5-dihydroimidazol-4-one hydrochloride Synonym
- 2-Imino-1-methylimidazolidin-4-one hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.58 g/mol | CAS Common Chemistry |
| 149.581 g/mol | RDKit | |
| 149.578 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N=C(N)N(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N3O.ClH/c1-7-2-3(8)6-4(7)5;/h2H2,1H3,(H2,5,6,8);1H | CAS Common Chemistry |
| InChI Key | InChIKey=PJYONPGZTHDDJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 283-285 °C (decomp) | CAS Common Chemistry |
| Name | Creatinine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 59.68 Ų | RDKit |
| LogP | 0.2448700000000002 | RDKit |
| 0.2449 | RDKit | |
| Molar Refractivity | 37.668499999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 149.035589556 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 |
|---|
200 ppm
180
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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.
External Resources
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MW = 149.58 g/mol. Edit any field — others recompute live.
