Back to Search
Molecule
Isocytosine
CAS: 108-53-2 · C4H5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 108-53-2
- Molecular Formula
- C4H5N3O
- Molecular Mass
- 111.10 g/mol
Identifiers
CAS Registry Number
108-53-2
SMILES
N=c1nc(O)cc[nH]1
InChI Key
XQCZBXHVTFVIFE-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)
Names and Synonyms
- Isocytosine Common Name
- 4(1H)-Pyrimidinone, 2-amino- Synonym
- Isocytosine Synonym
- 2-Amino-4(1H)-pyrimidinone Synonym
- 2-Amino-4-pyrimidone Synonym
- 2-Amino-4-pyrimidinol Synonym
- 2-Amino-4-hydroxypyrimidine Synonym
- 2-Aminouracil Synonym
- NSC 49118 Synonym
- 2-Aminopyrimidin-4(3H)-one Synonym
- 2-Amino-3,4-dihydropyrimidin-4-one Synonym
- 2-Amino-6-hydroxypyrimidine Synonym
- 2-Amino-1H-pyrimidin-4-one Synonym
- 2-Amino-1,4-dihydropyrimidin-4-one Synonym
- 2-Amino-1H-pyrimidin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.10 g/mol | CAS Common Chemistry |
| 111.10399999999997 g/mol | RDKit | |
| 111.104 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isocytosine | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CN=C(N)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=XQCZBXHVTFVIFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 264 °C | CAS Common Chemistry |
| Name | Isocytosine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.75999999999999 Ų | RDKit |
| 72.76 Ų | RDKit | |
| LogP | -0.40523000000000015 | RDKit |
| -0.4052 | RDKit | |
| Molar Refractivity | 26.107200000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 111.04326178 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 111.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3O.
