tert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate

C11H13BrN2O5 — CID 170614841

IUPACtert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate
SMILESCC(C)(C)OC(=O)COc1c([N+](=O)[O-])ccnc1Br
InChIInChI=1S/C11H13BrN2O5/c1-11(2,3)19-8(15)6-18-9-7(14(16)17)4-5-13-10(9)12/h4-5H,6H2,1-3H3
InChIKeyZWUSGLYEAMIZGY-UHFFFAOYSA-N
MW333.14 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate

tert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate (PubChem CID 170614841) has the molecular formula C11H13BrN2O5 and a molecular weight of 333.14 g/mol. Its IUPAC name is tert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate
PubChem CID170614841
Molecular FormulaC11H13BrN2O5
Molecular Weight333.14 g/mol
Exact Mass332.00
IUPAC Nametert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate
SMILESCC(C)(C)OC(=O)COc1c([N+](=O)[O-])ccnc1Br
InChIInChI=1S/C11H13BrN2O5/c1-11(2,3)19-8(15)6-18-9-7(14(16)17)4-5-13-10(9)12/h4-5H,6H2,1-3H3
InChIKeyZWUSGLYEAMIZGY-UHFFFAOYSA-N
XLogP2.47
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate?
The IUPAC name of tert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate (CID 170614841) is tert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate.
What is the SMILES notation for tert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate?
The canonical SMILES for tert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate is CC(C)(C)OC(=O)COc1c([N+](=O)[O-])ccnc1Br.
What is the InChIKey of tert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate?
The InChIKey is ZWUSGLYEAMIZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5/c1-11(2,3)19-8(15)6-18-9-7(14(16)17)4-5-13-10(9)12/h4-5H,6H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate?
tert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate has a molecular weight of 333.14 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate is sourced from PubChem (CID 170614841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).