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Molecule
Isobutylurea
CAS: 592-17-6 · C5H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 592-17-6
- Molecular Formula
- C5H12N2O
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
592-17-6
SMILES
CC(C)CNC(=N)O
InChI Key
MQBITTBZTXUIPN-UHFFFAOYSA-N
InChI
InChI=1S/C5H12N2O/c1-4(2)3-7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
Names and Synonyms
- Isobutylurea Synonym
- Urea, N-(2-methylpropyl)- Synonym
- Urea, isobutyl- Synonym
- Urea, (2-methylpropyl)- Synonym
- N-(2-Methylpropyl)urea Synonym
- Isobutylurea Synonym
- 1-Isobutylurea Synonym
- N-Isobutylurea Synonym
- NSC 27457 Synonym
- (2-Methylpropyl)urea Synonym
- 2-Methylpropylurea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.16399999999997 g/mol | RDKit | |
| 116.164 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2O/c1-4(2)3-7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=MQBITTBZTXUIPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | Isobutylurea | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.7247699999999999 | RDKit |
| 0.7248 | RDKit | |
| Molar Refractivity | 33.19619999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 116.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
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 = 116.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12N2O.
