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Molecule
Propylurea
CAS: 627-06-5 · C4H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 627-06-5
- Molecular Formula
- C4H10N2O
- Molecular Mass
- 102.14 g/mol
Identifiers
CAS Registry Number
627-06-5
SMILES
CCCNC(=N)O
InChI Key
ZQZJKHIIQFPZCS-UHFFFAOYSA-N
InChI
InChI=1S/C4H10N2O/c1-2-3-6-4(5)7/h2-3H2,1H3,(H3,5,6,7)
Names and Synonyms
- Propylurea Synonym
- Urea, N-propyl- Synonym
- Urea, propyl- Synonym
- N-Propylurea Synonym
- Propylurea Synonym
- 1-Propylurea Synonym
- NSC 73471 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.14 g/mol | CAS Common Chemistry |
| 102.13699999999999 g/mol | RDKit | |
| 102.137 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2O/c1-2-3-6-4(5)7/h2-3H2,1H3,(H3,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=ZQZJKHIIQFPZCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | Propylurea | 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 | 0.47877 | RDKit |
| 0.4788 | RDKit | |
| 0.5 | chempirical lib | |
| Molar Refractivity | 28.649199999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 102.07931294 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 102.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10N2O.
