tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane

C16H23NO3Si — CID 134112604

IUPACtert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane
SMILESCC(C)(C)[Si](C)(C)OCCC#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO3Si/c1-16(2,3)21(4,5)20-13-7-6-8-14-9-11-15(12-10-14)17(18)19/h9-12H,7,13H2,1-5H3
InChIKeyUNWZMLYUMATSRJ-UHFFFAOYSA-N
MW305.45 g/mol
LogP4.36
Rot. Bonds4

About tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane

tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane (PubChem CID 134112604) has the molecular formula C16H23NO3Si and a molecular weight of 305.45 g/mol. Its IUPAC name is tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane
PubChem CID134112604
Molecular FormulaC16H23NO3Si
Molecular Weight305.45 g/mol
Exact Mass305.14
IUPAC Nametert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane
SMILESCC(C)(C)[Si](C)(C)OCCC#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO3Si/c1-16(2,3)21(4,5)20-13-7-6-8-14-9-11-15(12-10-14)17(18)19/h9-12H,7,13H2,1-5H3
InChIKeyUNWZMLYUMATSRJ-UHFFFAOYSA-N
XLogP4.36
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

tert-butyl-dimethyl-[2-methyl-2-(4-nitrophenyl)propoxy]silane
CID 58994475
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CID 176705511
tert-butyl-[4-(2-iodophenyl)but-3-ynoxy]-dimethylsilane
CID 53355261
tert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate
CID 162513420
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5-(4-nitrophenyl)pent-4-ynoic acid
CID 91875114
tert-butyl-dimethyl-[(E)-3-(4-nitrophenyl)prop-2-enoxy]silane
CID 177135121
6-(4-nitrophenyl)hex-5-yn-1-ol
CID 11218263
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200
6-(4-nitrophenyl)hex-5-ynylazanium chloride
CID 121013113
S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate
CID 173407322

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane (CID 134112604) is tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane is CC(C)(C)[Si](C)(C)OCCC#Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane?
The InChIKey is UNWZMLYUMATSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3Si/c1-16(2,3)21(4,5)20-13-7-6-8-14-9-11-15(12-10-14)17(18)19/h9-12H,7,13H2,1-5H3.
What are the key properties of tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane?
tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane has a molecular weight of 305.45 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane is sourced from PubChem (CID 134112604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).