About 1-bromo-4-ethynylbenzene;1-chloro-4-ethynylbenzene;ethynylbenzene;1-ethynyl-4-fluorobenzene;1-ethynyl-4-methoxybenzene;2-ethynylpyridine;3-ethynylpyridine
1-bromo-4-ethynylbenzene;1-chloro-4-ethynylbenzene;ethynylbenzene;1-ethynyl-4-fluorobenzene;1-ethynyl-4-methoxybenzene;2-ethynylpyridine;3-ethynylpyridine (PubChem CID 158327558) has the molecular formula C63H45BrClFN2O
and a molecular weight of 980.42 g/mol. Its IUPAC name is 1-bromo-4-ethynylbenzene;1-chloro-4-ethynylbenzene;ethynylbenzene;1-ethynyl-4-fluorobenzene;1-ethynyl-4-methoxybenzene;2-ethynylpyridine;3-ethynylpyridine.
Molecular Properties
| Compound Name | 1-bromo-4-ethynylbenzene;1-chloro-4-ethynylbenzene;ethynylbenzene;1-ethynyl-4-fluorobenzene;1-ethynyl-4-methoxybenzene;2-ethynylpyridine;3-ethynylpyridine |
|---|
| PubChem CID | 158327558 |
|---|
| Molecular Formula | C63H45BrClFN2O |
|---|
| Molecular Weight | 980.42 g/mol |
|---|
| Exact Mass | 978.24 |
|---|
| IUPAC Name | 1-bromo-4-ethynylbenzene;1-chloro-4-ethynylbenzene;ethynylbenzene;1-ethynyl-4-fluorobenzene;1-ethynyl-4-methoxybenzene;2-ethynylpyridine;3-ethynylpyridine |
|---|
| SMILES | C#Cc1ccc(Br)cc1.C#Cc1ccc(Cl)cc1.C#Cc1ccc(F)cc1.C#Cc1ccc(OC)cc1.C#Cc1ccccc1.C#Cc1ccccc1.C#Cc1ccccn1.C#Cc1cccnc1 |
|---|
| InChI | InChI=1S/C9H8O.C8H5Br.C8H5Cl.C8H5F.2C8H6.2C7H5N/c1-3-8-4-6-9(10-2)7-5-8;3*1-2-7-3-5-8(9)6-4-7;2*1-2-8-6-4-3-5-7-8;1-2-7-4-3-5-8-6-7;1-2-7-5-3-4-6-8-7/h1,4-7H,2H3;3*1,3-6H;2*1,3-7H;2*1,3-6H |
|---|
| InChIKey | GPPDAVNVMQAMSV-UHFFFAOYSA-N |
|---|
| XLogP | 13.70 |
|---|
| TPSA | 35.01 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 1 |
|---|
| Heavy Atoms | 69 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 980.42 |
| LogP ≤ 5 | 13.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 1-bromo-4-ethynylbenzene;1-chloro-4-ethynylbenzene;ethynylbenzene;1-ethynyl-4-fluorobenzene;1-ethynyl-4-methoxybenzene;2-ethynylpyridine;3-ethynylpyridine with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-bromo-4-ethynylbenzene;1-chloro-4-ethynylbenzene;ethynylbenzene;1-ethynyl-4-fluorobenzene;1-ethynyl-4-methoxybenzene;2-ethynylpyridine;3-ethynylpyridine?
The IUPAC name of 1-bromo-4-ethynylbenzene;1-chloro-4-ethynylbenzene;ethynylbenzene;1-ethynyl-4-fluorobenzene;1-ethynyl-4-methoxybenzene;2-ethynylpyridine;3-ethynylpyridine (CID 158327558) is 1-bromo-4-ethynylbenzene;1-chloro-4-ethynylbenzene;ethynylbenzene;1-ethynyl-4-fluorobenzene;1-ethynyl-4-methoxybenzene;2-ethynylpyridine;3-ethynylpyridine.
What is the SMILES notation for 1-bromo-4-ethynylbenzene;1-chloro-4-ethynylbenzene;ethynylbenzene;1-ethynyl-4-fluorobenzene;1-ethynyl-4-methoxybenzene;2-ethynylpyridine;3-ethynylpyridine?
The canonical SMILES for 1-bromo-4-ethynylbenzene;1-chloro-4-ethynylbenzene;ethynylbenzene;1-ethynyl-4-fluorobenzene;1-ethynyl-4-methoxybenzene;2-ethynylpyridine;3-ethynylpyridine is C#Cc1ccc(Br)cc1.C#Cc1ccc(Cl)cc1.C#Cc1ccc(F)cc1.C#Cc1ccc(OC)cc1.C#Cc1ccccc1.C#Cc1ccccc1.C#Cc1ccccn1.C#Cc1cccnc1.
What is the InChIKey of 1-bromo-4-ethynylbenzene;1-chloro-4-ethynylbenzene;ethynylbenzene;1-ethynyl-4-fluorobenzene;1-ethynyl-4-methoxybenzene;2-ethynylpyridine;3-ethynylpyridine?
The InChIKey is GPPDAVNVMQAMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C8H5Br.C8H5Cl.C8H5F.2C8H6.2C7H5N/c1-3-8-4-6-9(10-2)7-5-8;3*1-2-7-3-5-8(9)6-4-7;2*1-2-8-6-4-3-5-7-8;1-2-7-4-3-5-8-6-7;1-2-7-5-3-4-6-8-7/h1,4-7H,2H3;3*1,3-6H;2*1,3-7H;2*1,3-6H.
What are the key properties of 1-bromo-4-ethynylbenzene;1-chloro-4-ethynylbenzene;ethynylbenzene;1-ethynyl-4-fluorobenzene;1-ethynyl-4-methoxybenzene;2-ethynylpyridine;3-ethynylpyridine?
1-bromo-4-ethynylbenzene;1-chloro-4-ethynylbenzene;ethynylbenzene;1-ethynyl-4-fluorobenzene;1-ethynyl-4-methoxybenzene;2-ethynylpyridine;3-ethynylpyridine has a molecular weight of 980.42 g/mol, XLogP of 13.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethynylbenzene;1-chloro-4-ethynylbenzene;ethynylbenzene;1-ethynyl-4-fluorobenzene;1-ethynyl-4-methoxybenzene;2-ethynylpyridine;3-ethynylpyridine is sourced from PubChem (CID 158327558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).