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Allantoin
CAS: 97-59-6 | C4H6N4O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
97-59-6
Molecular Formula:
C4H6N4O3
Molecular Mass:
158.12 g/mol
Names and Synonyms:
Allantoin
Urea, N-(2,5-dioxo-4-imidazolidinyl)-
Allantoin
Urea, (2,5-dioxo-4-imidazolidinyl)-
N-(2,5-Dioxo-4-imidazolidinyl)urea
Cordianine
Glyoxyldiureide
5-Ureidohydantoin
Allantol
Sebical
Glyoxyldiureid
Glyoxylic diureide
(2,5-Dioxo-4-imidazolidinyl)urea
DL-Allantoin
(±)-Allantoin
Psoralon
Septalan
NSC 7606
Allantion
SD 101
1-(2,5-Dioxoimidazolidin-4-yl)urea
Identifiers:
SMILES:
N=C(O)NC1N=C(O)N=C1O
InChI:
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
Key Properties
Melting Point
239 °C
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 | 158.12 g/mol | CAS Common Chemistry |
| 158.117 g/mol | RDKit | |
| 158.043990052 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allantoin | CAS Common Chemistry |
| Canonical SMILES | O=C(N)NC1NC(=O)NC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239 °C | CAS Common Chemistry |
| Name | Allantoin | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 121.29 Ų | RDKit |
| LogP | -0.7210300000000001 | RDKit |
| Molar Refractivity | 37.406800000000004 | RDKit |
