tert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol

C22H30Cl2N2O6Si — CID 157469000

IUPACtert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol
SMILES[2H]C([2H])(Cl)c1cc([N+](=O)[O-])cc(C([2H])([2H])O[Si](C)(C)C(C)(C)C)c1.[2H]C([2H])(O)c1cc([N+](=O)[O-])cc(C([2H])([2H])Cl)c1
InChIInChI=1S/C14H22ClNO3Si.C8H8ClNO3/c1-14(2,3)20(4,5)19-10-12-6-11(9-15)7-13(8-12)16(17)18;9-4-6-1-7(5-11)3-8(2-6)10(12)13/h6-8H,9-10H2,1-5H3;1-3,11H,4-5H2/i9D2,10D2;4D2,5D2
InChIKeyBUUOSTGJXWRKGL-XSZGLUGGSA-N
MW525.53 g/mol
LogP6.68
Rot. Bonds8

About tert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol

tert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol (PubChem CID 157469000) has the molecular formula C22H30Cl2N2O6Si and a molecular weight of 525.53 g/mol. Its IUPAC name is tert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol.

Molecular Properties

Compound Nametert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol
PubChem CID157469000
Molecular FormulaC22H30Cl2N2O6Si
Molecular Weight525.53 g/mol
Exact Mass524.18
IUPAC Nametert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol
SMILES[2H]C([2H])(Cl)c1cc([N+](=O)[O-])cc(C([2H])([2H])O[Si](C)(C)C(C)(C)C)c1.[2H]C([2H])(O)c1cc([N+](=O)[O-])cc(C([2H])([2H])Cl)c1
InChIInChI=1S/C14H22ClNO3Si.C8H8ClNO3/c1-14(2,3)20(4,5)19-10-12-6-11(9-15)7-13(8-12)16(17)18;9-4-6-1-7(5-11)3-8(2-6)10(12)13/h6-8H,9-10H2,1-5H3;1-3,11H,4-5H2/i9D2,10D2;4D2,5D2
InChIKeyBUUOSTGJXWRKGL-XSZGLUGGSA-N
XLogP6.68
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol;[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethyl] methanesulfonate
CID 159308339
N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitrophenyl]acetamide
CID 139075343
[3-(hydroxymethyl)-5-nitrophenyl]methanol
CID 603032
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 131735470
tert-butyl-dimethyl-[(E)-3-(4-nitrophenyl)prop-2-enoxy]silane
CID 177135121
tert-butyl-dimethyl-[2-methyl-2-(4-nitrophenyl)propoxy]silane
CID 58994475
[3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate
CID 159308340
tert-butyl-[(2-iodo-4-nitrophenyl)methoxy]-dimethylsilane
CID 162768339
dideuterio-(4-nitrophenyl)methanol
CID 10241023
O-[(3,5-dinitrophenyl)methyl]hydroxylamine
CID 5191653
tert-butyl-dimethyl-[2-(6-nitroindol-1-yl)ethoxy]silane
CID 69073629
tert-butyl-dimethyl-[2-[1-(4-nitrophenyl)piperidin-4-yl]ethoxy]silane
CID 176705511

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol?
The IUPAC name of tert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol (CID 157469000) is tert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol.
What is the SMILES notation for tert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol?
The canonical SMILES for tert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol is [2H]C([2H])(Cl)c1cc([N+](=O)[O-])cc(C([2H])([2H])O[Si](C)(C)C(C)(C)C)c1.[2H]C([2H])(O)c1cc([N+](=O)[O-])cc(C([2H])([2H])Cl)c1.
What is the InChIKey of tert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol?
The InChIKey is BUUOSTGJXWRKGL-XSZGLUGGSA-N. The full InChI is InChI=1S/C14H22ClNO3Si.C8H8ClNO3/c1-14(2,3)20(4,5)19-10-12-6-11(9-15)7-13(8-12)16(17)18;9-4-6-1-7(5-11)3-8(2-6)10(12)13/h6-8H,9-10H2,1-5H3;1-3,11H,4-5H2/i9D2,10D2;4D2,5D2.
What are the key properties of tert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol?
tert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol has a molecular weight of 525.53 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethoxy]-dimethylsilane;[3-[chloro(dideuterio)methyl]-5-nitrophenyl]-dideuteriomethanol is sourced from PubChem (CID 157469000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).