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Molecule
4-Amino-2-Bromo-5-Pyrimidinecarbonitrile
CAS: 94741-70-5 · C5H3BrN4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94741-70-5
- Molecular Formula
- C5H3BrN4
- Molecular Mass
- 199.01 g/mol
Identifiers
CAS Registry Number
94741-70-5
SMILES
N#Cc1c[nH]c(Br)nc1=N
InChI Key
CXYLLFGNJJCGHM-UHFFFAOYSA-N
InChI
InChI=1S/C5H3BrN4/c6-5-9-2-3(1-7)4(8)10-5/h2H,(H2,8,9,10)
Names and Synonyms
- 4-Amino-2-Bromo-5-Pyrimidinecarbonitrile Synonym
- 5-Pyrimidinecarbonitrile, 4-amino-2-bromo- Synonym
- 4-Amino-2-bromo-5-pyrimidinecarbonitrile Synonym
- 4-Amino-2-bromopyrimidine-5-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.01 g/mol | CAS Common Chemistry |
| 199.011 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CN=C(Br)N=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrN4/c6-5-9-2-3(1-7)4(8)10-5/h2H,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=CXYLLFGNJJCGHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2-bromo-5-pyrimidinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.32 Ų | RDKit |
| LogP | 0.52335 | RDKit |
| 0.5233 | RDKit | |
| Molar Refractivity | 36.85739999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 197.954108196 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 = 199.01 g/mol. Edit any field — others recompute live.
