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Molecule
Allylurea
CAS: 557-11-9 · C4H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 557-11-9
- Molecular Formula
- C4H8N2O
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
557-11-9
SMILES
C=CCNC(=N)O
InChI Key
VPJDULFXCAQHRC-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2O/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
Names and Synonyms
- Allylurea Synonym
- Urea, N-2-propen-1-yl- Synonym
- Urea, allyl- Synonym
- Urea, 2-propenyl- Synonym
- N-2-Propen-1-ylurea Synonym
- Allylcarbamide Synonym
- Monoallylurea Synonym
- Allylurea Synonym
- 1-Allylurea Synonym
- N-2-Propenylurea Synonym
- N-Allylurea Synonym
- NSC 136617 Synonym
- NSC 7607 Synonym
- 1-(2-Propenyl)urea Synonym
- (Prop-2-en-1-yl)urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.12099999999998 g/mol | RDKit | |
| 100.121 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 |
| 0.2548 | RDKit | |
| Molar Refractivity | 28.555199999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 100.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 100.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8N2O.
