N-[3-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]-4-fluorobenzamide

C20H13BrFN3O4 — CID 1085252

IUPACN-[3-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]-4-fluorobenzamide
SMILESO=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c1)c1ccc(F)cc1
InChIInChI=1S/C20H13BrFN3O4/c21-18-10-17(25(28)29)8-13(19(18)26)11-23-15-2-1-3-16(9-15)24-20(27)12-4-6-14(22)7-5-12/h1-11,26H,(H,24,27)/b23-11+
InChIKeyDAZBIVBZRDXYJH-FOKLQQMPSA-N
MW458.24 g/mol
LogP5.20
Rot. Bonds5

About N-[3-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]-4-fluorobenzamide

N-[3-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]-4-fluorobenzamide (PubChem CID 1085252) has the molecular formula C20H13BrFN3O4 and a molecular weight of 458.24 g/mol. Its IUPAC name is N-[3-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]-4-fluorobenzamide
PubChem CID1085252
Molecular FormulaC20H13BrFN3O4
Molecular Weight458.24 g/mol
Exact Mass457.01
IUPAC NameN-[3-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]-4-fluorobenzamide
SMILESO=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c1)c1ccc(F)cc1
InChIInChI=1S/C20H13BrFN3O4/c21-18-10-17(25(28)29)8-13(19(18)26)11-23-15-2-1-3-16(9-15)24-20(27)12-4-6-14(22)7-5-12/h1-11,26H,(H,24,27)/b23-11+
InChIKeyDAZBIVBZRDXYJH-FOKLQQMPSA-N
XLogP5.20
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.24
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[3-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]-4-fluorobenzamide (CID 1085252) is N-[3-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]-4-fluorobenzamide is O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c1)c1ccc(F)cc1.
What is the InChIKey of N-[3-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]-4-fluorobenzamide?
The InChIKey is DAZBIVBZRDXYJH-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H13BrFN3O4/c21-18-10-17(25(28)29)8-13(19(18)26)11-23-15-2-1-3-16(9-15)24-20(27)12-4-6-14(22)7-5-12/h1-11,26H,(H,24,27)/b23-11+.
What are the key properties of N-[3-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]-4-fluorobenzamide?
N-[3-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]-4-fluorobenzamide has a molecular weight of 458.24 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 1085252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).