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4-[(4-Chloro-2-Pyrimidinyl)Amino]Benzonitrile
CAS: 244768-32-9 | C11H7ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
244768-32-9
Molecular Formula:
C11H7ClN4
Molecular Mass:
230.66 g/mol
Names and Synonyms:
4-[(4-Chloro-2-Pyrimidinyl)Amino]Benzonitrile
Benzonitrile, 4-[(4-chloro-2-pyrimidinyl)amino]-
4-[(4-Chloro-2-pyrimidinyl)amino]benzonitrile
Identifiers:
SMILES:
N#Cc1ccc(Nc2nccc(Cl)n2)cc1
InChI:
InChI=1S/C11H7ClN4/c12-10-5-6-14-11(16-10)15-9-3-1-8(7-13)2-4-9/h1-6H,(H,14,15,16)
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 |
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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 | 230.66 g/mol | CAS Common Chemistry |
| 230.65800000000002 g/mol | RDKit | |
| 230.035923904 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)NC2=NC=CC(Cl)=N2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H7ClN4/c12-10-5-6-14-11(16-10)15-9-3-1-8(7-13)2-4-9/h1-6H,(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=QXCHAADSAYQDHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(4-Chloro-2-pyrimidinyl)amino]benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.6 Ų | RDKit |
| LogP | 2.74528 | RDKit |
| Molar Refractivity | 61.48170000000002 | RDKit |
