5-bromo-2-chloro-3-nitropyridine;tert-butyl 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetate

C16H15Br2ClN4O7 — CID 157051264

IUPAC5-bromo-2-chloro-3-nitropyridine;tert-butyl 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetate
SMILESCC(C)(C)OC(=O)COc1ncc(Br)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(Br)cnc1Cl
InChIInChI=1S/C11H13BrN2O5.C5H2BrClN2O2/c1-11(2,3)19-9(15)6-18-10-8(14(16)17)4-7(12)5-13-10;6-3-1-4(9(10)11)5(7)8-2-3/h4-5H,6H2,1-3H3;1-2H
InChIKeyAAFSJWGELXYBRC-UHFFFAOYSA-N
MW570.58 g/mol
LogP4.88
Rot. Bonds5

About 5-bromo-2-chloro-3-nitropyridine;tert-butyl 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetate

5-bromo-2-chloro-3-nitropyridine;tert-butyl 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetate (PubChem CID 157051264) has the molecular formula C16H15Br2ClN4O7 and a molecular weight of 570.58 g/mol. Its IUPAC name is 5-bromo-2-chloro-3-nitropyridine;tert-butyl 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetate.

Molecular Properties

Compound Name5-bromo-2-chloro-3-nitropyridine;tert-butyl 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetate
PubChem CID157051264
Molecular FormulaC16H15Br2ClN4O7
Molecular Weight570.58 g/mol
Exact Mass567.90
IUPAC Name5-bromo-2-chloro-3-nitropyridine;tert-butyl 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetate
SMILESCC(C)(C)OC(=O)COc1ncc(Br)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(Br)cnc1Cl
InChIInChI=1S/C11H13BrN2O5.C5H2BrClN2O2/c1-11(2,3)19-9(15)6-18-10-8(14(16)17)4-7(12)5-13-10;6-3-1-4(9(10)11)5(7)8-2-3/h4-5H,6H2,1-3H3;1-2H
InChIKeyAAFSJWGELXYBRC-UHFFFAOYSA-N
XLogP4.88
TPSA147.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 5-bromo-2-chloro-3-nitropyridine;tert-butyl 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetate?
The IUPAC name of 5-bromo-2-chloro-3-nitropyridine;tert-butyl 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetate (CID 157051264) is 5-bromo-2-chloro-3-nitropyridine;tert-butyl 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetate.
What is the SMILES notation for 5-bromo-2-chloro-3-nitropyridine;tert-butyl 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetate?
The canonical SMILES for 5-bromo-2-chloro-3-nitropyridine;tert-butyl 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetate is CC(C)(C)OC(=O)COc1ncc(Br)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(Br)cnc1Cl.
What is the InChIKey of 5-bromo-2-chloro-3-nitropyridine;tert-butyl 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetate?
The InChIKey is AAFSJWGELXYBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5.C5H2BrClN2O2/c1-11(2,3)19-9(15)6-18-10-8(14(16)17)4-7(12)5-13-10;6-3-1-4(9(10)11)5(7)8-2-3/h4-5H,6H2,1-3H3;1-2H.
What are the key properties of 5-bromo-2-chloro-3-nitropyridine;tert-butyl 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetate?
5-bromo-2-chloro-3-nitropyridine;tert-butyl 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetate has a molecular weight of 570.58 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-3-nitropyridine;tert-butyl 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetate is sourced from PubChem (CID 157051264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).