tert-butyl-dimethyl-(4-nitrophenoxy)silane

C12H19NO3Si — CID 532659

IUPACtert-butyl-dimethyl-(4-nitrophenoxy)silane
SMILESCC(C)(C)[Si](C)(C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H19NO3Si/c1-12(2,3)17(4,5)16-11-8-6-10(7-9-11)13(14)15/h6-9H,1-5H3
InChIKeyAQPYYGDGBSMJJI-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.98
Rot. Bonds3

About tert-butyl-dimethyl-(4-nitrophenoxy)silane

tert-butyl-dimethyl-(4-nitrophenoxy)silane (PubChem CID 532659) has the molecular formula C12H19NO3Si and a molecular weight of 253.37 g/mol. Its IUPAC name is tert-butyl-dimethyl-(4-nitrophenoxy)silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-(4-nitrophenoxy)silane
PubChem CID532659
Molecular FormulaC12H19NO3Si
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nametert-butyl-dimethyl-(4-nitrophenoxy)silane
SMILESCC(C)(C)[Si](C)(C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H19NO3Si/c1-12(2,3)17(4,5)16-11-8-6-10(7-9-11)13(14)15/h6-9H,1-5H3
InChIKeyAQPYYGDGBSMJJI-UHFFFAOYSA-N
XLogP3.98
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

Parathion
CID 991
4-Nitrophenol
CID 980
Paraoxon
CID 9395
Methyl Parathion
CID 4130
Paraoxon methyl
CID 13708
p-nitrophenol sodium salt
CID 13214
Sulfuric acid, mono(4-nitrophenyl) ester, potassium salt (1:1)
CID 80348
4-Nitrophenolate
CID 644235
Bis(1-methylethyl) 4-nitrophenyl phosphate
CID 76742
4-((Tert-butyldimethylsilyl)oxy)aniline
CID 11715553
Benzene, 1-nitro-4-((trimethylsilyl)oxy)-
CID 70545
Dibutyl p-nitrophenyl phosphate
CID 75268

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-(4-nitrophenoxy)silane?
The IUPAC name of tert-butyl-dimethyl-(4-nitrophenoxy)silane (CID 532659) is tert-butyl-dimethyl-(4-nitrophenoxy)silane.
What is the SMILES notation for tert-butyl-dimethyl-(4-nitrophenoxy)silane?
The canonical SMILES for tert-butyl-dimethyl-(4-nitrophenoxy)silane is CC(C)(C)[Si](C)(C)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl-dimethyl-(4-nitrophenoxy)silane?
The InChIKey is AQPYYGDGBSMJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3Si/c1-12(2,3)17(4,5)16-11-8-6-10(7-9-11)13(14)15/h6-9H,1-5H3.
What are the key properties of tert-butyl-dimethyl-(4-nitrophenoxy)silane?
tert-butyl-dimethyl-(4-nitrophenoxy)silane has a molecular weight of 253.37 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-(4-nitrophenoxy)silane is sourced from PubChem (CID 532659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).