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Molecule
5-Cyanouracil
CAS: 4425-56-3 · C5H3N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4425-56-3
- Molecular Formula
- C5H3N3O2
- Molecular Mass
- 137.10 g/mol
Identifiers
CAS Registry Number
4425-56-3
SMILES
N#Cc1c[nH]c(=O)nc1O
InChI Key
HAUXRJCZDHHADG-UHFFFAOYSA-N
InChI
InChI=1S/C5H3N3O2/c6-1-3-2-7-5(10)8-4(3)9/h2H,(H2,7,8,9,10)
Names and Synonyms
- 5-Cyanouracil Synonym
- NSC 44192 Synonym
- NSC 667760 Synonym
- Uracil-5-carbonitrile Synonym
- 2,4-Dioxo-1H-pyrimidine-5-carbonitrile Synonym
- 2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile Synonym
- 2,4-Dihydroxypyrimidine-5-carbonitrile Synonym
- 2-Hydroxy-4-oxo-1,4-dihydropyrimidine-5-carbonitrile Synonym
- 5-Pyrimidinecarbonitrile, 1,2,3,4-tetrahydro-2,4-dioxo- Synonym
- 1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarbonitrile Synonym
- 5-Cyanouracil Synonym
- 2,4(1H,3H)-Pyrimidinedione, 5-cyano- Synonym
- NSC 12931 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.10 g/mol | CAS Common Chemistry |
| 137.09799999999998 g/mol | RDKit | |
| 137.098 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CNC(=O)NC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H3N3O2/c6-1-3-2-7-5(10)8-4(3)9/h2H,(H2,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=HAUXRJCZDHHADG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 295 °C (decomp) | CAS Common Chemistry |
| Name | 5-Cyanouracil | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.77 Ų | RDKit |
| LogP | -0.6528200000000001 | RDKit |
| -0.6528 | RDKit | |
| Molar Refractivity | 31.237499999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 137.022526336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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 = 137.10 g/mol. Edit any field — others recompute live.
