2-bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol

C13H8BrFN2O3 — CID 137076477

IUPAC2-bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccccc2F)c1
InChIInChI=1S/C13H8BrFN2O3/c14-10-6-9(17(19)20)5-8(13(10)18)7-16-12-4-2-1-3-11(12)15/h1-7,18H/b16-7+
InChIKeyJTMRHDOVXRAYCA-FRKPEAEDSA-N
MW339.12 g/mol
LogP3.95
Rot. Bonds3

About 2-bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol

2-bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol (PubChem CID 137076477) has the molecular formula C13H8BrFN2O3 and a molecular weight of 339.12 g/mol. Its IUPAC name is 2-bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol
PubChem CID137076477
Molecular FormulaC13H8BrFN2O3
Molecular Weight339.12 g/mol
Exact Mass337.97
IUPAC Name2-bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccccc2F)c1
InChIInChI=1S/C13H8BrFN2O3/c14-10-6-9(17(19)20)5-8(13(10)18)7-16-12-4-2-1-3-11(12)15/h1-7,18H/b16-7+
InChIKeyJTMRHDOVXRAYCA-FRKPEAEDSA-N
XLogP3.95
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.12
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol?
The IUPAC name of 2-bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol (CID 137076477) is 2-bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol is O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccccc2F)c1.
What is the InChIKey of 2-bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol?
The InChIKey is JTMRHDOVXRAYCA-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H8BrFN2O3/c14-10-6-9(17(19)20)5-8(13(10)18)7-16-12-4-2-1-3-11(12)15/h1-7,18H/b16-7+.
What are the key properties of 2-bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol?
2-bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol has a molecular weight of 339.12 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol is sourced from PubChem (CID 137076477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).