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Propylurea
CAS: 627-06-5 | C4H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-06-5
Molecular Formula:
C4H10N2O
Molecular Weight:
102.13699999999999 g/mol
Names and Synonyms:
Propylurea
Urea, N-propyl-
Urea, propyl-
N-Propylurea
Propylurea
1-Propylurea
NSC 73471
Identifiers:
SMILES:
CCCNC(=N)O
InChI:
InChI=1S/C4H10N2O/c1-2-3-6-4(5)7/h2-3H2,1H3,(H3,5,6,7)
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 |
|---|---|---|
| molecular_mass | 102.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)NCCC None | Legacy Database |
| cas-inchi | InChI=1S/C4H10N2O/c1-2-3-6-4(5)7/h2-3H2,1H3,(H3,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=ZQZJKHIIQFPZCS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 107 °C None | Legacy Database |
| cas-name | Propylurea None | Legacy Database |
| LogP | 0.47877 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.13699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.07931294 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 56.11 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.649199999999993 | RDKit |
