tert-butyl (4-nitrophenyl) carbonate;ethane

C13H19NO5 — CID 143603292

IUPACtert-butyl (4-nitrophenyl) carbonate;ethane
SMILESCC.CC(C)(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO5.C2H6/c1-11(2,3)17-10(13)16-9-6-4-8(5-7-9)12(14)15;1-2/h4-7H,1-3H3;1-2H3
InChIKeyZJCZEFTYWQPQNL-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl (4-nitrophenyl) carbonate;ethane

tert-butyl (4-nitrophenyl) carbonate;ethane (PubChem CID 143603292) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is tert-butyl (4-nitrophenyl) carbonate;ethane.

Molecular Properties

Compound Nametert-butyl (4-nitrophenyl) carbonate;ethane
PubChem CID143603292
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Nametert-butyl (4-nitrophenyl) carbonate;ethane
SMILESCC.CC(C)(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO5.C2H6/c1-11(2,3)17-10(13)16-9-6-4-8(5-7-9)12(14)15;1-2/h4-7H,1-3H3;1-2H3
InChIKeyZJCZEFTYWQPQNL-UHFFFAOYSA-N
XLogP3.93
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.93
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

[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate
CID 178152958
(1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate
CID 71315983
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate
CID 54541945
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate
CID 91607292
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200
tert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate
CID 149150815

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4-nitrophenyl) carbonate;ethane?
The IUPAC name of tert-butyl (4-nitrophenyl) carbonate;ethane (CID 143603292) is tert-butyl (4-nitrophenyl) carbonate;ethane.
What is the SMILES notation for tert-butyl (4-nitrophenyl) carbonate;ethane?
The canonical SMILES for tert-butyl (4-nitrophenyl) carbonate;ethane is CC.CC(C)(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl (4-nitrophenyl) carbonate;ethane?
The InChIKey is ZJCZEFTYWQPQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5.C2H6/c1-11(2,3)17-10(13)16-9-6-4-8(5-7-9)12(14)15;1-2/h4-7H,1-3H3;1-2H3.
What are the key properties of tert-butyl (4-nitrophenyl) carbonate;ethane?
tert-butyl (4-nitrophenyl) carbonate;ethane has a molecular weight of 269.30 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4-nitrophenyl) carbonate;ethane is sourced from PubChem (CID 143603292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).