About 2-chloro-3,5-dimethyl-2H-pyrrole
2-chloro-3,5-dimethyl-2H-pyrrole (PubChem CID 174943855) has the molecular formula C6H8ClN
and a molecular weight of 129.59 g/mol. Its IUPAC name is 2-chloro-3,5-dimethyl-2H-pyrrole.
Molecular Properties
| Compound Name | 2-chloro-3,5-dimethyl-2H-pyrrole |
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| PubChem CID | 174943855 |
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| Molecular Formula | C6H8ClN |
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| Molecular Weight | 129.59 g/mol |
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| Exact Mass | 129.03 |
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| IUPAC Name | 2-chloro-3,5-dimethyl-2H-pyrrole |
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| SMILES | CC1=CC(C)=NC1Cl |
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| InChI | InChI=1S/C6H8ClN/c1-4-3-5(2)8-6(4)7/h3,6H,1-2H3 |
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| InChIKey | PSQQHNPALQYPPW-UHFFFAOYSA-N |
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| XLogP | 1.97 |
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| TPSA | 12.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
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| Heavy Atoms | 8 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 129.59 |
| LogP ≤ 5 | 1.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-3,5-dimethyl-2H-pyrrole?
The IUPAC name of 2-chloro-3,5-dimethyl-2H-pyrrole (CID 174943855) is 2-chloro-3,5-dimethyl-2H-pyrrole.
What is the SMILES notation for 2-chloro-3,5-dimethyl-2H-pyrrole?
The canonical SMILES for 2-chloro-3,5-dimethyl-2H-pyrrole is CC1=CC(C)=NC1Cl.
What is the InChIKey of 2-chloro-3,5-dimethyl-2H-pyrrole?
The InChIKey is PSQQHNPALQYPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN/c1-4-3-5(2)8-6(4)7/h3,6H,1-2H3.
What are the key properties of 2-chloro-3,5-dimethyl-2H-pyrrole?
2-chloro-3,5-dimethyl-2H-pyrrole has a molecular weight of 129.59 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-dimethyl-2H-pyrrole is sourced from PubChem (CID 174943855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).