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Allylurea
CAS: 557-11-9 | C4H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
557-11-9
Molecular Formula:
C4H8N2O
Molecular Mass:
100.12 g/mol
Names and Synonyms:
Allylurea
Urea, N-2-propen-1-yl-
Urea, allyl-
Urea, 2-propenyl-
N-2-Propen-1-ylurea
Allylcarbamide
Monoallylurea
Allylurea
1-Allylurea
N-2-Propenylurea
N-Allylurea
NSC 136617
NSC 7607
1-(2-Propenyl)urea
(Prop-2-en-1-yl)urea
Identifiers:
SMILES:
C=CCNC(=N)O
InChI:
InChI=1S/C4H8N2O/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
Key Properties
Melting Point
85 °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 | 100.12 g/mol | CAS Common Chemistry |
| 100.12099999999998 g/mol | RDKit | |
| 100.063662876 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=VPJDULFXCAQHRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C | CAS Common Chemistry |
| Name | Allylurea | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 0.25477 | RDKit |
| Molar Refractivity | 28.555199999999996 | RDKit |
