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Carbonyldiimidazole
CAS: 530-62-1 | C7H6N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
530-62-1
Molecular Formula:
C7H6N4O
Molecular Mass:
162.15 g/mol
Names and Synonyms:
Carbonyldiimidazole
Methanone, di-1H-imidazol-1-yl-
Imidazole, 1,1′-carbonyldi-
1H-Imidazole, 1,1′-carbonylbis-
Di-1H-imidazol-1-ylmethanone
N,N′-Carbonyldiimidazole
N,N′-Carbonylbis(imidazole)
Diimidazol-1-yl ketone
1,1′-Carbonylbisimidazole
1,1′-Carbonylbis-1H-imidazole
1,1′-Carbonyldiimidazole
N,N-Carbonyldiimidazole
1-(1H-Imidazol-1-ylcarbonyl)-1H-imidazole
NSC 67203
Bis(imidazol-1-yl)methanone
Bis(imidazol-1-yl) ketone
Bis(1H-imidazol-1-yl)methanone
1,1-Carbonyldiimidazole
1-(1H-Imidazole-1-carbonyl)-1H-imidazole
Identifiers:
SMILES:
O=C(n1ccnc1)n1ccnc1
InChI:
InChI=1S/C7H6N4O/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H
Key Properties
Melting Point
119 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.15200000000002 g/mol | RDKit | |
| 162.054160812 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 40.646000000000015 | RDKit |
