6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate

C26H37Br3N2O6 — CID 159823301

IUPAC6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate
SMILESCC(C)(C)OC(=O)CCCBr.CC(C)(C)OC(=O)CCCOc1ccc(Br)nc1.Oc1ccc(Br)nc1
InChIInChI=1S/C13H18BrNO3.C8H15BrO2.C5H4BrNO/c1-13(2,3)18-12(16)5-4-8-17-10-6-7-11(14)15-9-10;1-8(2,3)11-7(10)5-4-6-9;6-5-2-1-4(8)3-7-5/h6-7,9H,4-5,8H2,1-3H3;4-6H2,1-3H3;1-3,8H
InChIKeyNMMZMKHIIQZSPL-UHFFFAOYSA-N
MW713.30 g/mol
LogP7.40
Rot. Bonds8

About 6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate

6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate (PubChem CID 159823301) has the molecular formula C26H37Br3N2O6 and a molecular weight of 713.30 g/mol. Its IUPAC name is 6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate.

Molecular Properties

Compound Name6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate
PubChem CID159823301
Molecular FormulaC26H37Br3N2O6
Molecular Weight713.30 g/mol
Exact Mass710.02
IUPAC Name6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate
SMILESCC(C)(C)OC(=O)CCCBr.CC(C)(C)OC(=O)CCCOc1ccc(Br)nc1.Oc1ccc(Br)nc1
InChIInChI=1S/C13H18BrNO3.C8H15BrO2.C5H4BrNO/c1-13(2,3)18-12(16)5-4-8-17-10-6-7-11(14)15-9-10;1-8(2,3)11-7(10)5-4-6-9;6-5-2-1-4(8)3-7-5/h6-7,9H,4-5,8H2,1-3H3;4-6H2,1-3H3;1-3,8H
InChIKeyNMMZMKHIIQZSPL-UHFFFAOYSA-N
XLogP7.40
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.30
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate?
The IUPAC name of 6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate (CID 159823301) is 6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate.
What is the SMILES notation for 6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate?
The canonical SMILES for 6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate is CC(C)(C)OC(=O)CCCBr.CC(C)(C)OC(=O)CCCOc1ccc(Br)nc1.Oc1ccc(Br)nc1.
What is the InChIKey of 6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate?
The InChIKey is NMMZMKHIIQZSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3.C8H15BrO2.C5H4BrNO/c1-13(2,3)18-12(16)5-4-8-17-10-6-7-11(14)15-9-10;1-8(2,3)11-7(10)5-4-6-9;6-5-2-1-4(8)3-7-5/h6-7,9H,4-5,8H2,1-3H3;4-6H2,1-3H3;1-3,8H.
What are the key properties of 6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate?
6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate has a molecular weight of 713.30 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate is sourced from PubChem (CID 159823301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).