2-trimethylsilylethyl 2-(bromomethyl)-6-nitrobenzoate

C13H18BrNO4Si — CID 10666207

IUPAC2-trimethylsilylethyl 2-(bromomethyl)-6-nitrobenzoate
SMILESC[Si](C)(C)CCOC(=O)c1c(CBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrNO4Si/c1-20(2,3)8-7-19-13(16)12-10(9-14)5-4-6-11(12)15(17)18/h4-6H,7-9H2,1-3H3
InChIKeyFZDQSVKNLMOEKB-UHFFFAOYSA-N
MW360.28 g/mol
LogP3.98
Rot. Bonds6

About 2-trimethylsilylethyl 2-(bromomethyl)-6-nitrobenzoate

2-trimethylsilylethyl 2-(bromomethyl)-6-nitrobenzoate (PubChem CID 10666207) has the molecular formula C13H18BrNO4Si and a molecular weight of 360.28 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-(bromomethyl)-6-nitrobenzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-(bromomethyl)-6-nitrobenzoate
PubChem CID10666207
Molecular FormulaC13H18BrNO4Si
Molecular Weight360.28 g/mol
Exact Mass359.02
IUPAC Name2-trimethylsilylethyl 2-(bromomethyl)-6-nitrobenzoate
SMILESC[Si](C)(C)CCOC(=O)c1c(CBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrNO4Si/c1-20(2,3)8-7-19-13(16)12-10(9-14)5-4-6-11(12)15(17)18/h4-6H,7-9H2,1-3H3
InChIKeyFZDQSVKNLMOEKB-UHFFFAOYSA-N
XLogP3.98
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}

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Related Compounds

propyl 2-methyl-6-nitrobenzoate
CID 43416519
2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid
CID 23424135
potassium 2-nitro-6-propoxycarbonylbenzoate
CID 139673957
ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate
CID 171018503
2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate
CID 70036180
[2-(bromomethyl)-6-nitrophenyl]methanol
CID 133061425
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 133057744
2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate
CID 131742717
methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate
CID 101043021
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
ethyl 2-(bromomethyl)-6-hydroxybenzoate
CID 69031020

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-(bromomethyl)-6-nitrobenzoate?
The IUPAC name of 2-trimethylsilylethyl 2-(bromomethyl)-6-nitrobenzoate (CID 10666207) is 2-trimethylsilylethyl 2-(bromomethyl)-6-nitrobenzoate.
What is the SMILES notation for 2-trimethylsilylethyl 2-(bromomethyl)-6-nitrobenzoate?
The canonical SMILES for 2-trimethylsilylethyl 2-(bromomethyl)-6-nitrobenzoate is C[Si](C)(C)CCOC(=O)c1c(CBr)cccc1[N+](=O)[O-].
What is the InChIKey of 2-trimethylsilylethyl 2-(bromomethyl)-6-nitrobenzoate?
The InChIKey is FZDQSVKNLMOEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4Si/c1-20(2,3)8-7-19-13(16)12-10(9-14)5-4-6-11(12)15(17)18/h4-6H,7-9H2,1-3H3.
What are the key properties of 2-trimethylsilylethyl 2-(bromomethyl)-6-nitrobenzoate?
2-trimethylsilylethyl 2-(bromomethyl)-6-nitrobenzoate has a molecular weight of 360.28 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-(bromomethyl)-6-nitrobenzoate is sourced from PubChem (CID 10666207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).