[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate

C21H26N2O7Si — CID 140877939

IUPAC[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate
SMILESCc1ncc(CO[Si](C)(C)C(C)(C)C)c(C=O)c1OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O7Si/c1-14-19(30-20(25)29-17-9-7-16(8-10-17)23(26)27)18(12-24)15(11-22-14)13-28-31(5,6)21(2,3)4/h7-12H,13H2,1-6H3
InChIKeyWQGHZNVTGOEHGT-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.21
Rot. Bonds7

About [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate

[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate (PubChem CID 140877939) has the molecular formula C21H26N2O7Si and a molecular weight of 446.53 g/mol. Its IUPAC name is [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate
PubChem CID140877939
Molecular FormulaC21H26N2O7Si
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate
SMILESCc1ncc(CO[Si](C)(C)C(C)(C)C)c(C=O)c1OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O7Si/c1-14-19(30-20(25)29-17-9-7-16(8-10-17)23(26)27)18(12-24)15(11-22-14)13-28-31(5,6)21(2,3)4/h7-12H,13H2,1-6H3
InChIKeyWQGHZNVTGOEHGT-UHFFFAOYSA-N
XLogP5.21
TPSA117.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate
CID 54541945
(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
CID 18759172
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
CID 67423101
tert-butyl-[(2-iodo-4-nitrophenyl)methoxy]-dimethylsilane
CID 162768339
[2-(2-bromoethyl)-4-nitrophenyl]methoxy-tert-butyl-dimethylsilane
CID 167525353
bis[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethylphenyl] carbonate
CID 10325443
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
tert-butyl-dimethyl-[(2-nitro-5-propoxyphenyl)methoxy]silane
CID 171727294
2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-nitrobenzaldehyde
CID 58342218
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate
CID 154996526

Frequently Asked Questions

What is the IUPAC name of [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate?
The IUPAC name of [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate (CID 140877939) is [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate is Cc1ncc(CO[Si](C)(C)C(C)(C)C)c(C=O)c1OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate?
The InChIKey is WQGHZNVTGOEHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7Si/c1-14-19(30-20(25)29-17-9-7-16(8-10-17)23(26)27)18(12-24)15(11-22-14)13-28-31(5,6)21(2,3)4/h7-12H,13H2,1-6H3.
What are the key properties of [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate?
[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate has a molecular weight of 446.53 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 140877939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).