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Molecule
Carbonyldiimidazole
CAS: 530-62-1 · C7H6N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 530-62-1
- Molecular Formula
- C7H6N4O
- Molecular Mass
- 162.15 g/mol
Identifiers
CAS Registry Number
530-62-1
SMILES
O=C(n1ccnc1)n1ccnc1
InChI Key
PFKFTWBEEFSNDU-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N4O/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H
Names and Synonyms
- Carbonyldiimidazole Synonym
- Methanone, di-1H-imidazol-1-yl- Synonym
- Imidazole, 1,1′-carbonyldi- Synonym
- 1H-Imidazole, 1,1′-carbonylbis- Synonym
- Di-1H-imidazol-1-ylmethanone Synonym
- N,N′-Carbonyldiimidazole Synonym
- N,N′-Carbonylbis(imidazole) Synonym
- Diimidazol-1-yl ketone Synonym
- 1,1′-Carbonylbisimidazole Synonym
- 1,1′-Carbonylbis-1H-imidazole Synonym
- 1,1′-Carbonyldiimidazole Synonym
- N,N-Carbonyldiimidazole Synonym
- 1-(1H-Imidazol-1-ylcarbonyl)-1H-imidazole Synonym
- NSC 67203 Synonym
- Bis(imidazol-1-yl)methanone Synonym
- Bis(imidazol-1-yl) ketone Synonym
- Bis(1H-imidazol-1-yl)methanone Synonym
- 1,1-Carbonyldiimidazole Synonym
- 1-(1H-Imidazole-1-carbonyl)-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.15200000000002 g/mol | RDKit | |
| 162.152 g/mol | RDKit | |
| 164.168 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carbonyldiimidazole | CAS Common Chemistry |
| Canonical SMILES | O=C(N1C=NC=C1)N2C=NC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N4O/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=PFKFTWBEEFSNDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | 1,1′-Carbonyldiimidazole | CAS Common Chemistry |
| Carbonyldiimidazole | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.71 Ų | RDKit |
| LogP | 0.5959999999999999 | RDKit |
| 0.596 | RDKit | |
| Molar Refractivity | 40.646000000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.054160812 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 |
|---|
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 = 162.15 g/mol. Edit any field — others recompute live.
