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Molecule
Creatinine
CAS: 60-27-5 · C4H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60-27-5
- Molecular Formula
- C4H7N3O
- Molecular Mass
- 113.12 g/mol
Identifiers
CAS Registry Number
60-27-5
SMILES
CN1CC(O)=NC1=N
InChI Key
DDRJAANPRJIHGJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
Names and Synonyms
- Creatinine Synonym
- 4H-Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl- Synonym
- Creatinine Synonym
- 2-Amino-1,5-dihydro-1-methyl-4H-imidazol-4-one Synonym
- 1-Methylglycocyamidine Synonym
- 1-Methylhydantoin-2-imide Synonym
- 2-Amino-1-methylimidazolin-4-one Synonym
- NSC 13123 Synonym
- 2-Amino-1-methyl-1,5-dihydroimidazol-4-one Synonym
- TEGO Cosmo C 250 Synonym
- 2-Imino-1-methyl-imidazolidin-4-one Synonym
- 2-Amino-1-methyl-4,5-dihydro-1H-imidazol-4-one Synonym
- 2-Imino-1-methylimidazolidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.12 g/mol | CAS Common Chemistry |
| 113.11999999999999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Creatinine | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N)N(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 300 °C (decomp) | CAS Common Chemistry |
| Name | Creatinine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | -0.1769299999999998 | RDKit |
| -0.1769 | RDKit | |
| Molar Refractivity | 30.420499999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 113.058911844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 113.12 g/mol. Edit any field — others recompute live.
