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Molecule
Allantoic Acid
CAS: 99-16-1 · C4H8N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-16-1
- Molecular Formula
- C4H8N4O4
- Molecular Mass
- 176.13 g/mol
Identifiers
CAS Registry Number
99-16-1
SMILES
N=C(O)NC(NC(=N)O)C(=O)O
InChI Key
NUCLJNSWZCHRKL-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
Names and Synonyms
- Allantoic Acid Common Name
- Acetic acid, 2,2-bis[(aminocarbonyl)amino]- Synonym
- Acetic acid, diureido- Synonym
- Allantoic acid Synonym
- Acetic acid, bis[(aminocarbonyl)amino]- Synonym
- 2,2-Bis[(aminocarbonyl)amino]acetic acid Synonym
- 2,2-Diureidoacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.13 g/mol | CAS Common Chemistry |
| 176.132 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allantoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(N)NC(NC(=O)N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NUCLJNSWZCHRKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | Allantoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 149.52 Ų | RDKit |
| LogP | -1.4381599999999999 | RDKit |
| -1.4382 | RDKit | |
| Molar Refractivity | 38.4062 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 176.054554736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 176.13 g/mol. Edit any field — others recompute live.
