3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol

C8H7BrF2N2O4 — CID 146211557

IUPAC3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol
SMILESO=[N+]([O-])c1cc(Br)cnc1OCC(F)(F)CO
InChIInChI=1S/C8H7BrF2N2O4/c9-5-1-6(13(15)16)7(12-2-5)17-4-8(10,11)3-14/h1-2,14H,3-4H2
InChIKeyBJHTWVSGLJAEDC-UHFFFAOYSA-N
MW313.05 g/mol
LogP1.76
Rot. Bonds5

About 3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol

3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol (PubChem CID 146211557) has the molecular formula C8H7BrF2N2O4 and a molecular weight of 313.05 g/mol. Its IUPAC name is 3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol
PubChem CID146211557
Molecular FormulaC8H7BrF2N2O4
Molecular Weight313.05 g/mol
Exact Mass311.96
IUPAC Name3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol
SMILESO=[N+]([O-])c1cc(Br)cnc1OCC(F)(F)CO
InChIInChI=1S/C8H7BrF2N2O4/c9-5-1-6(13(15)16)7(12-2-5)17-4-8(10,11)3-14/h1-2,14H,3-4H2
InChIKeyBJHTWVSGLJAEDC-UHFFFAOYSA-N
XLogP1.76
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.05
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

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4-[(5-bromo-3-nitro-2-pyridinyl)oxy]phenol
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5-bromo-3-nitro-2-(2-thiophen-2-ylethoxy)pyridine
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N'-hydroxy-5-nitro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboximidamide
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CID 61372882
5-bromo-3-nitro-N-(2,2,2-trifluoroethyl)pyridin-2-amine
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3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2-ethyl-6-methylpyridine
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5-bromo-3-nitro-2-pyridin-3-yloxypyridine
CID 61374906

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol (CID 146211557) is 3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol is O=[N+]([O-])c1cc(Br)cnc1OCC(F)(F)CO.
What is the InChIKey of 3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol?
The InChIKey is BJHTWVSGLJAEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2N2O4/c9-5-1-6(13(15)16)7(12-2-5)17-4-8(10,11)3-14/h1-2,14H,3-4H2.
What are the key properties of 3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol?
3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol has a molecular weight of 313.05 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 146211557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).