[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate

C11H13NO5 — CID 45038528

IUPAC[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
SMILES[2H]C([2H])([2H])C(OC(=O)Oc1ccc([N+](=O)[O-])cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C11H13NO5/c1-11(2,3)17-10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3/i1D3,2D3,3D3
InChIKeyXNPGBDJTEBCMHA-GQALSZNTSA-N
MW248.28 g/mol
LogP2.91
Rot. Bonds2

About [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate

[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate (PubChem CID 45038528) has the molecular formula C11H13NO5 and a molecular weight of 248.28 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
PubChem CID45038528
Molecular FormulaC11H13NO5
Molecular Weight248.28 g/mol
Exact Mass248.14
IUPAC Name[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
SMILES[2H]C([2H])([2H])C(OC(=O)Oc1ccc([N+](=O)[O-])cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C11H13NO5/c1-11(2,3)17-10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3/i1D3,2D3,3D3
InChIKeyXNPGBDJTEBCMHA-GQALSZNTSA-N
XLogP2.91
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate
CID 54541945
(1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate
CID 71315983
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate
CID 178152958
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
CID 77247902
decyl (4-nitrophenyl) carbonate
CID 139808256

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate (CID 45038528) is [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate is [2H]C([2H])([2H])C(OC(=O)Oc1ccc([N+](=O)[O-])cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate?
The InChIKey is XNPGBDJTEBCMHA-GQALSZNTSA-N. The full InChI is InChI=1S/C11H13NO5/c1-11(2,3)17-10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3/i1D3,2D3,3D3.
What are the key properties of [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate?
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate has a molecular weight of 248.28 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 45038528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).