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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
Names and Synonyms:
Creatinine
4H-Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl-
Creatinine
2-Amino-1,5-dihydro-1-methyl-4H-imidazol-4-one
1-Methylglycocyamidine
1-Methylhydantoin-2-imide
2-Amino-1-methylimidazolin-4-one
NSC 13123
2-Amino-1-methyl-1,5-dihydroimidazol-4-one
TEGO Cosmo C 250
2-Imino-1-methyl-imidazolidin-4-one
2-Amino-1-methyl-4,5-dihydro-1H-imidazol-4-one
2-Imino-1-methylimidazolidin-4-one
Identifiers:
SMILES:
CN1CC(O)=NC1=N
InChI:
InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
Key Properties
Melting Point
300 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.12 g/mol | CAS Common Chemistry |
| 113.11999999999999 g/mol | RDKit | |
| 113.058911844 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 |
| Molar Refractivity | 30.420499999999993 | RDKit |
