trimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane

C13H17NO2Si — CID 166438593

IUPACtrimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane
SMILESC[Si](C)(C)CC#CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO2Si/c1-17(2,3)11-7-6-9-12-8-4-5-10-13(12)14(15)16/h4-5,8,10H,9,11H2,1-3H3
InChIKeyNPKWPHMNFPWXDM-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.48
Rot. Bonds3

About trimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane

trimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane (PubChem CID 166438593) has the molecular formula C13H17NO2Si and a molecular weight of 247.37 g/mol. Its IUPAC name is trimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane.

Molecular Properties

Compound Nametrimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane
PubChem CID166438593
Molecular FormulaC13H17NO2Si
Molecular Weight247.37 g/mol
Exact Mass247.10
IUPAC Nametrimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane
SMILESC[Si](C)(C)CC#CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO2Si/c1-17(2,3)11-7-6-9-12-8-4-5-10-13(12)14(15)16/h4-5,8,10H,9,11H2,1-3H3
InChIKeyNPKWPHMNFPWXDM-UHFFFAOYSA-N
XLogP3.48
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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O-[(2-nitrophenyl)methyl]hydroxylamine
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Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane?
The IUPAC name of trimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane (CID 166438593) is trimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane.
What is the SMILES notation for trimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane?
The canonical SMILES for trimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane is C[Si](C)(C)CC#CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of trimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane?
The InChIKey is NPKWPHMNFPWXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2Si/c1-17(2,3)11-7-6-9-12-8-4-5-10-13(12)14(15)16/h4-5,8,10H,9,11H2,1-3H3.
What are the key properties of trimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane?
trimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane has a molecular weight of 247.37 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane is sourced from PubChem (CID 166438593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).