trimethylsilyl 4-nitrobenzoate

C10H13NO4Si — CID 12579305

IUPACtrimethylsilyl 4-nitrobenzoate
SMILESC[Si](C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO4Si/c1-16(2,3)15-10(12)8-4-6-9(7-5-8)11(13)14/h4-7H,1-3H3
InChIKeyXWDMNLMNKPTAHM-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.59
Rot. Bonds3

About trimethylsilyl 4-nitrobenzoate

trimethylsilyl 4-nitrobenzoate (PubChem CID 12579305) has the molecular formula C10H13NO4Si and a molecular weight of 239.30 g/mol. Its IUPAC name is trimethylsilyl 4-nitrobenzoate.

Molecular Properties

Compound Nametrimethylsilyl 4-nitrobenzoate
PubChem CID12579305
Molecular FormulaC10H13NO4Si
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Nametrimethylsilyl 4-nitrobenzoate
SMILESC[Si](C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO4Si/c1-16(2,3)15-10(12)8-4-6-9(7-5-8)11(13)14/h4-7H,1-3H3
InChIKeyXWDMNLMNKPTAHM-UHFFFAOYSA-N
XLogP2.59
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
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

methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
4-nitro-N-trimethylsilylbenzamide
CID 12726300
2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769
trimethylsilyl 5-nitro-2-(trimethylsilylcarbamoyl)benzoate
CID 11268252
[(E)-pent-1-enyl] 4-nitrobenzoate
CID 142791042
butan-2-yl 4-nitrobenzoate
CID 591695
pentan-3-yl 4-nitrobenzoate
CID 91720901
acetyloxymethyl 4-nitrobenzoate
CID 141015778
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate
CID 46894751
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
2-nitrosopropan-2-yl 4-nitrobenzoate
CID 58488526

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 4-nitrobenzoate?
The IUPAC name of trimethylsilyl 4-nitrobenzoate (CID 12579305) is trimethylsilyl 4-nitrobenzoate.
What is the SMILES notation for trimethylsilyl 4-nitrobenzoate?
The canonical SMILES for trimethylsilyl 4-nitrobenzoate is C[Si](C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of trimethylsilyl 4-nitrobenzoate?
The InChIKey is XWDMNLMNKPTAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4Si/c1-16(2,3)15-10(12)8-4-6-9(7-5-8)11(13)14/h4-7H,1-3H3.
What are the key properties of trimethylsilyl 4-nitrobenzoate?
trimethylsilyl 4-nitrobenzoate has a molecular weight of 239.30 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 4-nitrobenzoate is sourced from PubChem (CID 12579305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).