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Molecule
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 Mass
- 140.19 g/mol
Identifiers
CAS Registry Number
1801-72-5
SMILES
C=CCN=C(O)NCC=C
InChI Key
QRWVOJLTHSRPOA-UHFFFAOYSA-N
InChI
InChI=1S/C7H12N2O/c1-3-5-8-7(10)9-6-4-2/h3-4H,1-2,5-6H2,(H2,8,9,10)
Names and Synonyms
- N,N′-Di-2-Propen-1-Ylurea Synonym
- Urea, N,N′-di-2-propen-1-yl- Synonym
- Urea, 1,3-diallyl- Synonym
- Urea, N,N′-di-2-propenyl- Synonym
- N,N′-Di-2-propen-1-ylurea Synonym
- 1,3-Diallylurea Synonym
- N,N′-Diallylurea Synonym
- N,N′-Di-2-propenylurea Synonym
- N,N′-Bis(2-propenyl)urea Synonym
- NSC 102722 Synonym
- Diallyl urea Synonym
- 1,3-Bis(prop-2-enyl)urea Synonym
- 1,3-Bis(prop-2-en-1-yl)urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.19 g/mol | CAS Common Chemistry |
| 140.18599999999998 g/mol | RDKit | |
| 140.186 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC=C)NCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12N2O/c1-3-5-8-7(10)9-6-4-2/h3-4H,1-2,5-6H2,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=QRWVOJLTHSRPOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90-93 °C | CAS Common Chemistry |
| Name | N,N′-Di-2-propen-1-ylurea | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| 44.62 Ų | RDKit | |
| LogP | 0.8620000000000001 | RDKit |
| 0.862 | RDKit | |
| Molar Refractivity | 43.32750000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 140.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 140.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12N2O.
