tert-butyl (3-hydroxy-2-nitrophenyl) carbonate

C11H13NO6 — CID 170780585

IUPACtert-butyl (3-hydroxy-2-nitrophenyl) carbonate
SMILESCC(C)(C)OC(=O)Oc1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C11H13NO6/c1-11(2,3)18-10(14)17-8-6-4-5-7(13)9(8)12(15)16/h4-6,13H,1-3H3
InChIKeyZLGBYVFRIAYHAI-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl (3-hydroxy-2-nitrophenyl) carbonate

tert-butyl (3-hydroxy-2-nitrophenyl) carbonate (PubChem CID 170780585) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is tert-butyl (3-hydroxy-2-nitrophenyl) carbonate.

Molecular Properties

Compound Nametert-butyl (3-hydroxy-2-nitrophenyl) carbonate
PubChem CID170780585
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Nametert-butyl (3-hydroxy-2-nitrophenyl) carbonate
SMILESCC(C)(C)OC(=O)Oc1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C11H13NO6/c1-11(2,3)18-10(14)17-8-6-4-5-7(13)9(8)12(15)16/h4-6,13H,1-3H3
InChIKeyZLGBYVFRIAYHAI-UHFFFAOYSA-N
XLogP2.61
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2,6-dimethoxyphenyl) carbonate
CID 19982983
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
lead(2+);2-nitrobenzene-1,3-diol
CID 21125062
tert-butyl 2-(2,3-dinitrophenoxy)acetate
CID 87079023
tert-butyl (2-methyl-1-oxo-2,3-dihydroinden-4-yl) carbonate
CID 22173121
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137333153
[3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate
CID 101082336
tert-butyl (2-ethynyl-5-methylphenyl) carbonate
CID 59072439
2-nitro-3-pyridin-2-yloxyphenol
CID 19008594
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
2-(3-methyl-2-nitrophenoxy)phenol
CID 114041918

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3-hydroxy-2-nitrophenyl) carbonate?
The IUPAC name of tert-butyl (3-hydroxy-2-nitrophenyl) carbonate (CID 170780585) is tert-butyl (3-hydroxy-2-nitrophenyl) carbonate.
What is the SMILES notation for tert-butyl (3-hydroxy-2-nitrophenyl) carbonate?
The canonical SMILES for tert-butyl (3-hydroxy-2-nitrophenyl) carbonate is CC(C)(C)OC(=O)Oc1cccc(O)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl (3-hydroxy-2-nitrophenyl) carbonate?
The InChIKey is ZLGBYVFRIAYHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-11(2,3)18-10(14)17-8-6-4-5-7(13)9(8)12(15)16/h4-6,13H,1-3H3.
What are the key properties of tert-butyl (3-hydroxy-2-nitrophenyl) carbonate?
tert-butyl (3-hydroxy-2-nitrophenyl) carbonate has a molecular weight of 255.23 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3-hydroxy-2-nitrophenyl) carbonate is sourced from PubChem (CID 170780585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).