3-trimethylsilylprop-2-ynyl 6-chloropyridazine-3-carboxylate

C11H13ClN2O2Si — CID 174073203

IUPAC3-trimethylsilylprop-2-ynyl 6-chloropyridazine-3-carboxylate
SMILESC[Si](C)(C)C#CCOC(=O)c1ccc(Cl)nn1
InChIInChI=1S/C11H13ClN2O2Si/c1-17(2,3)8-4-7-16-11(15)9-5-6-10(12)14-13-9/h5-6H,7H2,1-3H3
InChIKeyJKPBDVHKJDGYGF-UHFFFAOYSA-N
MW268.78 g/mol
LogP2.17
Rot. Bonds2

About 3-trimethylsilylprop-2-ynyl 6-chloropyridazine-3-carboxylate

3-trimethylsilylprop-2-ynyl 6-chloropyridazine-3-carboxylate (PubChem CID 174073203) has the molecular formula C11H13ClN2O2Si and a molecular weight of 268.78 g/mol. Its IUPAC name is 3-trimethylsilylprop-2-ynyl 6-chloropyridazine-3-carboxylate.

Molecular Properties

Compound Name3-trimethylsilylprop-2-ynyl 6-chloropyridazine-3-carboxylate
PubChem CID174073203
Molecular FormulaC11H13ClN2O2Si
Molecular Weight268.78 g/mol
Exact Mass268.04
IUPAC Name3-trimethylsilylprop-2-ynyl 6-chloropyridazine-3-carboxylate
SMILESC[Si](C)(C)C#CCOC(=O)c1ccc(Cl)nn1
InChIInChI=1S/C11H13ClN2O2Si/c1-17(2,3)8-4-7-16-11(15)9-5-6-10(12)14-13-9/h5-6H,7H2,1-3H3
InChIKeyJKPBDVHKJDGYGF-UHFFFAOYSA-N
XLogP2.17
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-trimethylsilylprop-2-ynyl 6-chloropyridazine-3-carboxylate?
The IUPAC name of 3-trimethylsilylprop-2-ynyl 6-chloropyridazine-3-carboxylate (CID 174073203) is 3-trimethylsilylprop-2-ynyl 6-chloropyridazine-3-carboxylate.
What is the SMILES notation for 3-trimethylsilylprop-2-ynyl 6-chloropyridazine-3-carboxylate?
The canonical SMILES for 3-trimethylsilylprop-2-ynyl 6-chloropyridazine-3-carboxylate is C[Si](C)(C)C#CCOC(=O)c1ccc(Cl)nn1.
What is the InChIKey of 3-trimethylsilylprop-2-ynyl 6-chloropyridazine-3-carboxylate?
The InChIKey is JKPBDVHKJDGYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2Si/c1-17(2,3)8-4-7-16-11(15)9-5-6-10(12)14-13-9/h5-6H,7H2,1-3H3.
What are the key properties of 3-trimethylsilylprop-2-ynyl 6-chloropyridazine-3-carboxylate?
3-trimethylsilylprop-2-ynyl 6-chloropyridazine-3-carboxylate has a molecular weight of 268.78 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trimethylsilylprop-2-ynyl 6-chloropyridazine-3-carboxylate is sourced from PubChem (CID 174073203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).