tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate

C17H25NO6 — CID 174420735

IUPACtert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate
SMILESCCOc1cc(C(C)(C)C)cc([N+](=O)[O-])c1OC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO6/c1-8-22-13-10-11(16(2,3)4)9-12(18(20)21)14(13)23-15(19)24-17(5,6)7/h9-10H,8H2,1-7H3
InChIKeyLQTZMOGIXPHCMS-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.60
Rot. Bonds4

About tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate

tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate (PubChem CID 174420735) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate.

Molecular Properties

Compound Nametert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate
PubChem CID174420735
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Nametert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate
SMILESCCOc1cc(C(C)(C)C)cc([N+](=O)[O-])c1OC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO6/c1-8-22-13-10-11(16(2,3)4)9-12(18(20)21)14(13)23-15(19)24-17(5,6)7/h9-10H,8H2,1-7H3
InChIKeyLQTZMOGIXPHCMS-UHFFFAOYSA-N
XLogP4.60
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
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

(2-acetamido-5-tert-butyl-3-nitrophenyl) acetate
CID 20513321
(2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate
CID 14304763
2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol
CID 116987734
tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate
CID 69489069
5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate
CID 174439392
5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
(2-ethoxy-6-nitrophenyl) pentanoate
CID 91273218
5-tert-butyl-3-nitro-2-propoxybenzonitrile
CID 100586417
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
2,3-diethoxy-4,6-dinitrophenol
CID 156633172
N-(4-ethoxy-5-nitro-2-pyridinyl)acetamide
CID 23966737
1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone
CID 171000695

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate?
The IUPAC name of tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate (CID 174420735) is tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate.
What is the SMILES notation for tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate?
The canonical SMILES for tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate is CCOc1cc(C(C)(C)C)cc([N+](=O)[O-])c1OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate?
The InChIKey is LQTZMOGIXPHCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6/c1-8-22-13-10-11(16(2,3)4)9-12(18(20)21)14(13)23-15(19)24-17(5,6)7/h9-10H,8H2,1-7H3.
What are the key properties of tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate?
tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate has a molecular weight of 339.39 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate is sourced from PubChem (CID 174420735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).