About 1-chloro-2H-pyrimidine
1-chloro-2H-pyrimidine (PubChem CID 18968877) has the molecular formula C4H5ClN2
and a molecular weight of 116.55 g/mol. Its IUPAC name is 1-chloro-2H-pyrimidine.
Molecular Properties
| Compound Name | 1-chloro-2H-pyrimidine |
|---|
| PubChem CID | 18968877 |
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| Molecular Formula | C4H5ClN2 |
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| Molecular Weight | 116.55 g/mol |
|---|
| Exact Mass | 116.01 |
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| IUPAC Name | 1-chloro-2H-pyrimidine |
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| SMILES | ClN1C=CC=NC1 |
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| InChI | InChI=1S/C4H5ClN2/c5-7-3-1-2-6-4-7/h1-3H,4H2 |
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| InChIKey | YVZFJUGPSAESPP-UHFFFAOYSA-N |
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| XLogP | 1.00 |
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| TPSA | 15.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 116.55 |
| LogP ≤ 5 | 1.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-chloro-2H-pyrimidine?
The IUPAC name of 1-chloro-2H-pyrimidine (CID 18968877) is 1-chloro-2H-pyrimidine.
What is the SMILES notation for 1-chloro-2H-pyrimidine?
The canonical SMILES for 1-chloro-2H-pyrimidine is ClN1C=CC=NC1.
What is the InChIKey of 1-chloro-2H-pyrimidine?
The InChIKey is YVZFJUGPSAESPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2/c5-7-3-1-2-6-4-7/h1-3H,4H2.
What are the key properties of 1-chloro-2H-pyrimidine?
1-chloro-2H-pyrimidine has a molecular weight of 116.55 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2H-pyrimidine is sourced from PubChem (CID 18968877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).