N'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide

C17H14BrFN4O5 — CID 3566817

IUPACN'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)NN=Cc1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H14BrFN4O5/c18-11-7-10(17(26)14(8-11)23(27)28)9-20-22-16(25)6-5-15(24)21-13-3-1-12(19)2-4-13/h1-4,7-9,26H,5-6H2,(H,21,24)(H,22,25)
InChIKeyMNMIXVSBHUKZNF-UHFFFAOYSA-N
MW453.22 g/mol
LogP3.07
Rot. Bonds7

About N'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide

N'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide (PubChem CID 3566817) has the molecular formula C17H14BrFN4O5 and a molecular weight of 453.22 g/mol. Its IUPAC name is N'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
PubChem CID3566817
Molecular FormulaC17H14BrFN4O5
Molecular Weight453.22 g/mol
Exact Mass452.01
IUPAC NameN'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)NN=Cc1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H14BrFN4O5/c18-11-7-10(17(26)14(8-11)23(27)28)9-20-22-16(25)6-5-15(24)21-13-3-1-12(19)2-4-13/h1-4,7-9,26H,5-6H2,(H,21,24)(H,22,25)
InChIKeyMNMIXVSBHUKZNF-UHFFFAOYSA-N
XLogP3.07
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.22
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The IUPAC name of N'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide (CID 3566817) is N'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide.
What is the SMILES notation for N'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The canonical SMILES for N'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide is O=C(CCC(=O)Nc1ccc(F)cc1)NN=Cc1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of N'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The InChIKey is MNMIXVSBHUKZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4O5/c18-11-7-10(17(26)14(8-11)23(27)28)9-20-22-16(25)6-5-15(24)21-13-3-1-12(19)2-4-13/h1-4,7-9,26H,5-6H2,(H,21,24)(H,22,25).
What are the key properties of N'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
N'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide has a molecular weight of 453.22 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide is sourced from PubChem (CID 3566817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).