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Molecule
Beta-Nitropropionic Acid
CAS: 504-88-1 · C3H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 504-88-1
- Molecular Formula
- C3H5NO4
- Molecular Mass
- 119.08 g/mol
Identifiers
CAS Registry Number
504-88-1
SMILES
O=C(O)CC[N+](=O)[O-]
InChI Key
WBLZUCOIBUDNBV-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
Names and Synonyms
- Beta-Nitropropionic Acid Synonym
- Propanoic acid, 3-nitro- Synonym
- Propionic acid, 3-nitro- Synonym
- 3-Nitropropanoic acid Synonym
- BNP Synonym
- Bovinocidin Synonym
- Hiptagenic acid Synonym
- β-Nitropropionic acid Synonym
- 3-Nitropropionic acid Synonym
- NSC 64266 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.08 g/mol | CAS Common Chemistry |
| 119.07600000000001 g/mol | RDKit | |
| 119.076 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Beta-Nitropropionic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCN(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=WBLZUCOIBUDNBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-70 °C | CAS Common Chemistry |
| Name | 3-Nitropropionic acid | CAS Common Chemistry |
| beta-Nitropropionic acid | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| 75.6 Ų | chempirical lib | |
| LogP | -0.26219999999999977 | RDKit |
| -0.2622 | RDKit | |
| Molar Refractivity | 24.114199999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 119.02185764000001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 = 119.08 g/mol. Edit any field — others recompute live.
