1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one

C12H14ClNOSi — CID 166150353

IUPAC1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one
SMILESC[Si](C)(C)C#CC(=O)Cc1cc(Cl)ccn1
InChIInChI=1S/C12H14ClNOSi/c1-16(2,3)7-5-12(15)9-11-8-10(13)4-6-14-11/h4,6,8H,9H2,1-3H3
InChIKeyIKSJYGVRPAEJEI-UHFFFAOYSA-N
MW251.79 g/mol
LogP2.73
Rot. Bonds2

About 1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one

1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one (PubChem CID 166150353) has the molecular formula C12H14ClNOSi and a molecular weight of 251.79 g/mol. Its IUPAC name is 1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one.

Molecular Properties

Compound Name1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one
PubChem CID166150353
Molecular FormulaC12H14ClNOSi
Molecular Weight251.79 g/mol
Exact Mass251.05
IUPAC Name1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one
SMILESC[Si](C)(C)C#CC(=O)Cc1cc(Cl)ccn1
InChIInChI=1S/C12H14ClNOSi/c1-16(2,3)7-5-12(15)9-11-8-10(13)4-6-14-11/h4,6,8H,9H2,1-3H3
InChIKeyIKSJYGVRPAEJEI-UHFFFAOYSA-N
XLogP2.73
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.79
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one?
The IUPAC name of 1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one (CID 166150353) is 1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one.
What is the SMILES notation for 1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one?
The canonical SMILES for 1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one is C[Si](C)(C)C#CC(=O)Cc1cc(Cl)ccn1.
What is the InChIKey of 1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one?
The InChIKey is IKSJYGVRPAEJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOSi/c1-16(2,3)7-5-12(15)9-11-8-10(13)4-6-14-11/h4,6,8H,9H2,1-3H3.
What are the key properties of 1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one?
1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one has a molecular weight of 251.79 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one is sourced from PubChem (CID 166150353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).