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Molecule
Diiminoisoindole
CAS: 3468-11-9 · C8H7N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3468-11-9
- Molecular Formula
- C8H7N3
- Molecular Mass
- 145.17 g/mol
Identifiers
CAS Registry Number
3468-11-9
SMILES
N=C1NC(=N)c2ccccc21
InChI Key
RZVCEPSDYHAHLX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H3,9,10,11)
Names and Synonyms
- Diiminoisoindole Synonym
- 1H-Isoindol-3-amine, 1-imino- Synonym
- Isoindoline, 1,3-diimino- Synonym
- 1H-Isoindole, 3-amino-1-imino- Synonym
- 1-Imino-1H-isoindol-3-amine Synonym
- Fastogen Blue 5040 Synonym
- Fastogen Blue FP-3100 Synonym
- Fastogen Blue SH-100 Synonym
- Phthalimidimide Synonym
- Phthalocyanine Blue 01216 Synonym
- 1-Amino-3-iminoisoindolenine Synonym
- 1,3-Diiminoisoindoline Synonym
- 3-Amino-1-imino-1H-isoindole Synonym
- 3-Amino-1H-isoindol-1-imine Synonym
- 1,3-Diiminoisoindolenine Synonym
- 3-Iminoisoindolenin-1-amine Synonym
- NSC 516222 Synonym
- Bis(diiminoisoindoline) Synonym
- 2,3-Dihydro-1H-isoindole-1,3-diimine Synonym
- 3-Iminoisoindol-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.17 g/mol | CAS Common Chemistry |
| 145.165 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diiminoisoindole | CAS Common Chemistry |
| Canonical SMILES | N=C1N=C(N)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RZVCEPSDYHAHLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200 °C (approx) | CAS Common Chemistry |
| Name | 1-Imino-1H-isoindol-3-amine | CAS Common Chemistry |
| Diiminoisoindole | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.730000000000004 Ų | RDKit |
| 59.73 Ų | RDKit | |
| LogP | 0.9405400000000004 | RDKit |
| 0.9405 | RDKit | |
| Molar Refractivity | 43.2351 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.063997224 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 |
|---|
200 ppm
180
160
140
120
100
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60
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 = 145.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7N3.
