3-bromo-5-fluoro-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]pyridin-2-amine;5-fluoropyridin-3-ol;methanol

C31H22Br3F4N9O8 — CID 158467610

IUPAC3-bromo-5-fluoro-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]pyridin-2-amine;5-fluoropyridin-3-ol;methanol
SMILESCO.Nc1ncc(Oc2cncc(F)c2)cc1Br.O=[N+]([O-])c1ncc(F)cc1Br.O=[N+]([O-])c1ncc(Oc2cncc(F)c2)cc1Br.Oc1cncc(F)c1
InChIInChI=1S/C10H5BrFN3O3.C10H7BrFN3O.C5H2BrFN2O2.C5H4FNO.CH4O/c11-9-2-8(5-14-10(9)15(16)17)18-7-1-6(12)3-13-4-7;11-9-2-8(5-15-10(9)13)16-7-1-6(12)3-14-4-7;6-4-1-3(7)2-8-5(4)9(10)11;6-4-1-5(8)3-7-2-4;1-2/h1-5H;1-5H,(H2,13,15);1-2H;1-3,8H;2H,1H3
InChIKeyHFYHWIJKMLKHTB-UHFFFAOYSA-N
MW964.28 g/mol
LogP8.26
Rot. Bonds6

About 3-bromo-5-fluoro-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]pyridin-2-amine;5-fluoropyridin-3-ol;methanol

3-bromo-5-fluoro-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]pyridin-2-amine;5-fluoropyridin-3-ol;methanol (PubChem CID 158467610) has the molecular formula C31H22Br3F4N9O8 and a molecular weight of 964.28 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]pyridin-2-amine;5-fluoropyridin-3-ol;methanol.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]pyridin-2-amine;5-fluoropyridin-3-ol;methanol
PubChem CID158467610
Molecular FormulaC31H22Br3F4N9O8
Molecular Weight964.28 g/mol
Exact Mass960.91
IUPAC Name3-bromo-5-fluoro-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]pyridin-2-amine;5-fluoropyridin-3-ol;methanol
SMILESCO.Nc1ncc(Oc2cncc(F)c2)cc1Br.O=[N+]([O-])c1ncc(F)cc1Br.O=[N+]([O-])c1ncc(Oc2cncc(F)c2)cc1Br.Oc1cncc(F)c1
InChIInChI=1S/C10H5BrFN3O3.C10H7BrFN3O.C5H2BrFN2O2.C5H4FNO.CH4O/c11-9-2-8(5-14-10(9)15(16)17)18-7-1-6(12)3-13-4-7;11-9-2-8(5-15-10(9)13)16-7-1-6(12)3-14-4-7;6-4-1-3(7)2-8-5(4)9(10)11;6-4-1-5(8)3-7-2-4;1-2/h1-5H;1-5H,(H2,13,15);1-2H;1-3,8H;2H,1H3
InChIKeyHFYHWIJKMLKHTB-UHFFFAOYSA-N
XLogP8.26
TPSA248.56 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.28
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'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 3-bromo-5-fluoro-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]pyridin-2-amine;5-fluoropyridin-3-ol;methanol?
The IUPAC name of 3-bromo-5-fluoro-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]pyridin-2-amine;5-fluoropyridin-3-ol;methanol (CID 158467610) is 3-bromo-5-fluoro-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]pyridin-2-amine;5-fluoropyridin-3-ol;methanol.
What is the SMILES notation for 3-bromo-5-fluoro-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]pyridin-2-amine;5-fluoropyridin-3-ol;methanol?
The canonical SMILES for 3-bromo-5-fluoro-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]pyridin-2-amine;5-fluoropyridin-3-ol;methanol is CO.Nc1ncc(Oc2cncc(F)c2)cc1Br.O=[N+]([O-])c1ncc(F)cc1Br.O=[N+]([O-])c1ncc(Oc2cncc(F)c2)cc1Br.Oc1cncc(F)c1.
What is the InChIKey of 3-bromo-5-fluoro-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]pyridin-2-amine;5-fluoropyridin-3-ol;methanol?
The InChIKey is HFYHWIJKMLKHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrFN3O3.C10H7BrFN3O.C5H2BrFN2O2.C5H4FNO.CH4O/c11-9-2-8(5-14-10(9)15(16)17)18-7-1-6(12)3-13-4-7;11-9-2-8(5-15-10(9)13)16-7-1-6(12)3-14-4-7;6-4-1-3(7)2-8-5(4)9(10)11;6-4-1-5(8)3-7-2-4;1-2/h1-5H;1-5H,(H2,13,15);1-2H;1-3,8H;2H,1H3.
What are the key properties of 3-bromo-5-fluoro-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]pyridin-2-amine;5-fluoropyridin-3-ol;methanol?
3-bromo-5-fluoro-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]pyridin-2-amine;5-fluoropyridin-3-ol;methanol has a molecular weight of 964.28 g/mol, XLogP of 8.26, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]-2-nitropyridine;3-bromo-5-[(5-fluoro-3-pyridinyl)oxy]pyridin-2-amine;5-fluoropyridin-3-ol;methanol is sourced from PubChem (CID 158467610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).