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6-Hydrazinyl-2(1H)-Pyrimidinone
CAS: 3310-41-6 | C4H6N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3310-41-6
Molecular Formula:
C4H6N4O
Molecular Weight:
126.119 g/mol
Names and Synonyms:
6-Hydrazinyl-2(1H)-Pyrimidinone
4-(Hydrazino)pyrimidin-2(1H)-one
N4-Aminocytosine
6-Hydrazinyl-2(1H)-pyrimidinone
2,4(1H,3H)-Pyrimidinedione, 4-hydrazone
2(1H)-Pyrimidinone, 4-hydrazino-
2(1H)-Pyrimidinone, 6-hydrazinyl-
Identifiers:
SMILES:
NNc1ccnc(O)n1
InChI:
InChI=1S/C4H6N4O/c5-8-3-1-2-6-4(9)7-3/h1-2H,5H2,(H2,6,7,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 126.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC=CC(=NN)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N4O/c5-8-3-1-2-6-4(9)7-3/h1-2H,5H2,(H2,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=ZMYMWRORNQVELJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 305-310 °C (decomp) @ Solvent: Ethanol, 95% None | Legacy Database |
| cas-name | 6-Hydrazinyl-2(1H)-pyrimidinone None | Legacy Database |
| LogP | -0.5322000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.119 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.05416081199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 84.06 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.5069 | RDKit |
