3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid

C13H18BrNO5Si — CID 167738502

IUPAC3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1c(Br)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrNO5Si/c1-13(2,3)21(4,5)20-11-9(14)6-8(12(16)17)7-10(11)15(18)19/h6-7H,1-5H3,(H,16,17)
InChIKeyZOKHXLTXHORTRL-UHFFFAOYSA-N
MW376.28 g/mol
LogP4.44
Rot. Bonds4

About 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid

3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid (PubChem CID 167738502) has the molecular formula C13H18BrNO5Si and a molecular weight of 376.28 g/mol. Its IUPAC name is 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid
PubChem CID167738502
Molecular FormulaC13H18BrNO5Si
Molecular Weight376.28 g/mol
Exact Mass375.01
IUPAC Name3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1c(Br)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrNO5Si/c1-13(2,3)21(4,5)20-11-9(14)6-8(12(16)17)7-10(11)15(18)19/h6-7H,1-5H3,(H,16,17)
InChIKeyZOKHXLTXHORTRL-UHFFFAOYSA-N
XLogP4.44
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-bromo-4-methoxy-5-nitrobenzoic acid;ethane
CID 166130561
(4-bromo-5-methyl-2-nitrophenoxy)-tert-butyl-dimethylsilane
CID 167722585
2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid
CID 167720163
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 168597480
tert-butyl-(3-fluoro-4-nitrophenoxy)-dimethylsilane
CID 90435244
4-nitro-1H-indazole-6-carboxylic acid
CID 24728271
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622272
3-chloro-5-nitro-4-(trifluoromethoxy)benzoic acid
CID 121234311
3,5-dibromo-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107738494
5-bromo-6-nitropyridine-3-carboxylic acid
CID 131190214
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid?
The IUPAC name of 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid (CID 167738502) is 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid.
What is the SMILES notation for 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid?
The canonical SMILES for 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid is CC(C)(C)[Si](C)(C)Oc1c(Br)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid?
The InChIKey is ZOKHXLTXHORTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5Si/c1-13(2,3)21(4,5)20-11-9(14)6-8(12(16)17)7-10(11)15(18)19/h6-7H,1-5H3,(H,16,17).
What are the key properties of 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid?
3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid has a molecular weight of 376.28 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid is sourced from PubChem (CID 167738502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).