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Molecule
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
Identifiers
CAS Registry Number
346599-63-1
SMILES
OC1=Nc2ncnc(Cl)c2C1
InChI Key
PKKYYNMRPXEIFE-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClN3O/c7-5-3-1-4(11)10-6(3)9-2-8-5/h2H,1H2,(H,8,9,10,11)
Names and Synonyms
- 4-Chloro-5,7-Dihydro-6H-Pyrrolo[2,3-D]Pyrimidin-6-One Synonym
- 6H-Pyrrolo[2,3-d]pyrimidin-6-one, 4-chloro-5,7-dihydro- Synonym
- 6H-Pyrrolo[2,3-d]pyrimidin-6-one, 4-chloro-1,5-dihydro- Synonym
- 4-Chloro-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one Synonym
- 4-Chloro-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one Synonym
- 4-Chloro-5H-pyrrolo[2,3-d]pyrimidin-6(7H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.57 g/mol | CAS Common Chemistry |
| 169.571 g/mol | RDKit | |
| 169.568 g/mol | chempirical lib | |
| 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 |
| 58.37 Ų | RDKit | |
| 57.31 Ų | chempirical lib | |
| LogP | 1.2741 | RDKit |
| Molar Refractivity | 40.469800000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 169.004289428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 169.57 g/mol. Edit any field — others recompute live.
