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Molecule
5-Bromocytosine
CAS: 2240-25-7 · C4H4BrN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2240-25-7
- Molecular Formula
- C4H4BrN3O
- Molecular Mass
- 190.00 g/mol
Identifiers
CAS Registry Number
2240-25-7
SMILES
N=c1[nH]c(O)ncc1Br
InChI Key
QFVKLKDEXOWFSL-UHFFFAOYSA-N
InChI
InChI=1S/C4H4BrN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
Names and Synonyms
- 5-Bromocytosine Systematic Name
- 2(1H)-Pyrimidinone, 6-amino-5-bromo- Synonym
- Cytosine, 5-bromo- Synonym
- 2(1H)-Pyrimidinone, 4-amino-5-bromo- Synonym
- 6-Amino-5-bromo-2(1H)-pyrimidinone Synonym
- 5-Bromocytosine Synonym
- 4-Amino-5-bromo-2-hydroxypyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.00 g/mol | CAS Common Chemistry |
| 190.0 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 |
| 0.3573 | RDKit | |
| Molar Refractivity | 33.80720000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.953773848 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
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MW = 190.00 g/mol. Edit any field — others recompute live.
