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Molecule
Nitroarginine
CAS: 2149-70-4 · C6H13N5O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2149-70-4
- Molecular Formula
- C6H13N5O4
- Molecular Mass
- 219.20 g/mol
Identifiers
CAS Registry Number
2149-70-4
SMILES
N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
InChI Key
MRAUNPAHJZDYCK-BYPYZUCNSA-N
InChI
InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
Names and Synonyms
- Nitroarginine Synonym
- Nitro-L-arginine Synonym
- NG-Nitroarginine Synonym
- Nitroarginine Synonym
- L-Ornithine, N5-[imino(nitroamino)methyl]- Synonym
- Ornithine, N5-(nitroamidino)-, L- Synonym
- N5-[Imino(nitroamino)methyl]-L-ornithine Synonym
- ω-Nitro-L-arginine Synonym
- ω-Nitroarginine Synonym
- (+)-NG-Nitroarginine Synonym
- L-Arginine, ω-nitro- Synonym
- L-Arginine, NG-nitro- Synonym
- L-NG-Nitroarginine Synonym
- Nω-Nitro-L-arginine Synonym
- NOLA Synonym
- Nω-Nitro-L-arginine Synonym
- NG-Nitro-L-arginine Synonym
- NSC 53662 Synonym
- L-NNA Synonym
- L-NOARG Synonym
- (2S)-2-Amino-5-(N′-nitrocarbamimidamido)pentanoic acid Synonym
- (2S)-5-[[Amino(nitramido)methylidene]amino]-2-azaniumylpentanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.20 g/mol | CAS Common Chemistry |
| 219.20100000000002 g/mol | RDKit | |
| 219.201 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nitroarginine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CCCNC(=N)NN(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MRAUNPAHJZDYCK-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 227-228 °C | CAS Common Chemistry |
| Name | Nω-Nitro-L-arginine | CAS Common Chemistry |
| Nitroarginine | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 154.37 Ų | RDKit |
| LogP | -1.5158299999999985 | RDKit |
| -1.5158 | RDKit | |
| Molar Refractivity | 50.7047 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 219.096753896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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 = 219.20 g/mol. Edit any field — others recompute live.
