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Diiminoisoindole
CAS: 3468-11-9 | C8H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3468-11-9
Molecular Formula:
C8H7N3
Molecular Weight:
145.165 g/mol
Names and Synonyms:
Diiminoisoindole
1H-Isoindol-3-amine, 1-imino-
Isoindoline, 1,3-diimino-
1H-Isoindole, 3-amino-1-imino-
1-Imino-1H-isoindol-3-amine
Fastogen Blue 5040
Fastogen Blue FP-3100
Fastogen Blue SH-100
Phthalimidimide
Phthalocyanine Blue 01216
1-Amino-3-iminoisoindolenine
1,3-Diiminoisoindoline
3-Amino-1-imino-1H-isoindole
3-Amino-1H-isoindol-1-imine
1,3-Diiminoisoindolenine
3-Iminoisoindolenin-1-amine
NSC 516222
Bis(diiminoisoindoline)
2,3-Dihydro-1H-isoindole-1,3-diimine
3-Iminoisoindol-1-amine
Identifiers:
SMILES:
N=C1NC(=N)c2ccccc21
InChI:
InChI=1S/C8H7N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H3,9,10,11)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.165 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.063997224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 59.730000000000004 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9405400000000004 | RDKit |
| molecular_mass | 145.17 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Diiminoisoindole None | Legacy Database |
| cas-canonical-smile | N=C1N=C(N)C=2C=CC=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C8H7N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H3,9,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=RZVCEPSDYHAHLX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 200 °C (approx) None | Legacy Database |
| cas-name | 1-Imino-1H-isoindol-3-amine None | Legacy Database |
| wikipedia-name | Diiminoisoindole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.2351 | RDKit |
