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4-Chloro-5,7-Dihydro-6H-Pyrrolo[2,3-D]Pyrimidin-6-One
CAS: 346599-63-1 | C6H4ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
346599-63-1
Molecular Formula:
C6H4ClN3O
Molecular Mass:
169.57 g/mol
Names and Synonyms:
4-Chloro-5,7-Dihydro-6H-Pyrrolo[2,3-D]Pyrimidin-6-One
6H-Pyrrolo[2,3-d]pyrimidin-6-one, 4-chloro-5,7-dihydro-
6H-Pyrrolo[2,3-d]pyrimidin-6-one, 4-chloro-1,5-dihydro-
4-Chloro-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
4-Chloro-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
4-Chloro-5H-pyrrolo[2,3-d]pyrimidin-6(7H)-one
Identifiers:
SMILES:
OC1=Nc2ncnc(Cl)c2C1
InChI:
InChI=1S/C6H4ClN3O/c7-5-3-1-4(11)10-6(3)9-2-8-5/h2H,1H2,(H,8,9,10,11)
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 | 169.57 g/mol | CAS Common Chemistry |
| 169.571 g/mol | RDKit | |
| 169.004289428 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2N=CN=C(Cl)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClN3O/c7-5-3-1-4(11)10-6(3)9-2-8-5/h2H,1H2,(H,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=PKKYYNMRPXEIFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.370000000000005 Ų | RDKit |
| LogP | 1.2741 | RDKit |
| Molar Refractivity | 40.469800000000006 | RDKit |
