2,4-dibromo-6-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol

C13H7Br2FN2O3 — CID 177481213

IUPAC2,4-dibromo-6-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol
SMILESO=[N+]([O-])c1cc(/N=C/c2cc(Br)cc(Br)c2O)ccc1F
InChIInChI=1S/C13H7Br2FN2O3/c14-8-3-7(13(19)10(15)4-8)6-17-9-1-2-11(16)12(5-9)18(20)21/h1-6,19H/b17-6+
InChIKeyKLRYYKYKLWQQRA-UBKPWBPPSA-N
MW418.02 g/mol
LogP4.72
Rot. Bonds3

About 2,4-dibromo-6-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol

2,4-dibromo-6-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol (PubChem CID 177481213) has the molecular formula C13H7Br2FN2O3 and a molecular weight of 418.02 g/mol. Its IUPAC name is 2,4-dibromo-6-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol
PubChem CID177481213
Molecular FormulaC13H7Br2FN2O3
Molecular Weight418.02 g/mol
Exact Mass415.88
IUPAC Name2,4-dibromo-6-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol
SMILESO=[N+]([O-])c1cc(/N=C/c2cc(Br)cc(Br)c2O)ccc1F
InChIInChI=1S/C13H7Br2FN2O3/c14-8-3-7(13(19)10(15)4-8)6-17-9-1-2-11(16)12(5-9)18(20)21/h1-6,19H/b17-6+
InChIKeyKLRYYKYKLWQQRA-UBKPWBPPSA-N
XLogP4.72
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.02
LogP ≤ 54.72
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 2,4-dibromo-6-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol (CID 177481213) is 2,4-dibromo-6-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol is O=[N+]([O-])c1cc(/N=C/c2cc(Br)cc(Br)c2O)ccc1F.
What is the InChIKey of 2,4-dibromo-6-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol?
The InChIKey is KLRYYKYKLWQQRA-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H7Br2FN2O3/c14-8-3-7(13(19)10(15)4-8)6-17-9-1-2-11(16)12(5-9)18(20)21/h1-6,19H/b17-6+.
What are the key properties of 2,4-dibromo-6-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol?
2,4-dibromo-6-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol has a molecular weight of 418.02 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(4-fluoro-3-nitrophenyl)iminomethyl]phenol is sourced from PubChem (CID 177481213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).