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Molecule
Nitrovin
CAS: 804-36-4 · C14H12N6O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 804-36-4
- Molecular Formula
- C14H12N6O6
- Molecular Mass
- 360.29 g/mol
Identifiers
CAS Registry Number
804-36-4
SMILES
N=C(N)NN=C(C=Cc1ccc([N+](=O)[O-])o1)C=Cc1ccc([N+](=O)[O-])o1
InChI Key
XQCFHQBGMWUEMY-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18)
Names and Synonyms
- Nitrovin Synonym
- Hydrazinecarboximidamide, 2-[3-(5-nitro-2-furanyl)-1-[2-(5-nitro-2-furanyl)ethenyl]-2-propen-1-ylidene]- Synonym
- Guanidine, [[3-(5-nitro-2-furyl)-1-[2-(5-nitro-2-furyl)vinyl]allylidene]amino]- Synonym
- Hydrazinecarboximidamide, 2-[3-(5-nitro-2-furanyl)-1-[2-(5-nitro-2-furanyl)ethenyl]-2-propenylidene]- Synonym
- 2-[3-(5-Nitro-2-furanyl)-1-[2-(5-nitro-2-furanyl)ethenyl]-2-propen-1-ylidene]hydrazinecarboximidamide Synonym
- 1,4-Pentadien-3-one, 1,5-bis(5-nitro-2-furanyl)-, (aminoiminomethyl)hydrazone Synonym
- Nitrovin Synonym
- Bis(5-nitro-2-furfurylidene)acetone guanylhydrazone Synonym
- 1,5-Bis(5-nitro-2-furyl)-3-pentadienone amidinohydrazone Synonym
- Bis(5-nitrofurfurylidine)acetone guanylhydrazone Synonym
- Difurazone Synonym
- Biovin 40 Synonym
- 2-(1,5-Bis(5-nitrofuran-2-yl)penta-1,4-dien-3-ylidene)hydrazinecarboximidamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.29 g/mol | CAS Common Chemistry |
| 360.2860000000001 g/mol | RDKit | |
| 360.286 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1OC(C=CC(=NNC(=N)N)C=CC=2OC(=CC2)N(=O)=O)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=XQCFHQBGMWUEMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217 °C (decomp) | CAS Common Chemistry |
| Name | Nitrovin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 186.82 Ų | RDKit |
| LogP | 2.25467 | RDKit |
| 2.2547 | RDKit | |
| Molar Refractivity | 91.27760000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 360.08183210399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 360.29 g/mol. Edit any field — others recompute live.
