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5-Bromocytosine
CAS: 2240-25-7 | C4H4BrN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2240-25-7
Molecular Formula:
C4H4BrN3O
Molecular Mass:
190.00 g/mol
Names and Synonyms:
5-Bromocytosine
2(1H)-Pyrimidinone, 6-amino-5-bromo-
Cytosine, 5-bromo-
2(1H)-Pyrimidinone, 4-amino-5-bromo-
6-Amino-5-bromo-2(1H)-pyrimidinone
5-Bromocytosine
4-Amino-5-bromo-2-hydroxypyrimidine
Identifiers:
SMILES:
N=c1[nH]c(O)ncc1Br
InChI:
InChI=1S/C4H4BrN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
Key Properties
Melting Point
245-255 °C (decomp)
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 | 190.00 g/mol | CAS Common Chemistry |
| 190.0 g/mol | RDKit | |
| 188.953773848 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CC(Br)=C(N)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4BrN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=QFVKLKDEXOWFSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245-255 °C (decomp) | CAS Common Chemistry |
| Name | 5-Bromocytosine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.76 Ų | RDKit |
| LogP | 0.35727000000000003 | RDKit |
| Molar Refractivity | 33.80720000000001 | RDKit |
