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N,N′-Di-2-Propen-1-Ylurea
CAS: 1801-72-5 | C7H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1801-72-5
Molecular Formula:
C7H12N2O
Molecular Weight:
140.18599999999998 g/mol
Names and Synonyms:
N,N′-Di-2-Propen-1-Ylurea
Urea, N,N′-di-2-propen-1-yl-
Urea, 1,3-diallyl-
Urea, N,N′-di-2-propenyl-
N,N′-Di-2-propen-1-ylurea
1,3-Diallylurea
N,N′-Diallylurea
N,N′-Di-2-propenylurea
N,N′-Bis(2-propenyl)urea
NSC 102722
Diallyl urea
1,3-Bis(prop-2-enyl)urea
1,3-Bis(prop-2-en-1-yl)urea
Identifiers:
SMILES:
C=CCN=C(O)NCC=C
InChI:
InChI=1S/C7H12N2O/c1-3-5-8-7(10)9-6-4-2/h3-4H,1-2,5-6H2,(H2,8,9,10)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-inchi | InChI=1S/C7H12N2O/c1-3-5-8-7(10)9-6-4-2/h3-4H,1-2,5-6H2,(H2,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=QRWVOJLTHSRPOA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 90-93 °C None | Legacy Database |
| cas-name | N,N′-Di-2-propen-1-ylurea None | Legacy Database |
| molecular_mass | 140.19 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NCC=C)NCC=C None | Legacy Database |
| LogP | 0.8620000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.18599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.094963004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.32750000000001 | RDKit |
