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

C17H14BrFN4O5 — CID 135953887

IUPACN'-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)N/N=C\c1cc(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)/b20-9-
InChIKeyMNMIXVSBHUKZNF-UKWGHVSLSA-N
MW453.22 g/mol
LogP3.07
Rot. Bonds7

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

N'-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide (PubChem CID 135953887) has the molecular formula C17H14BrFN4O5 and a molecular weight of 453.22 g/mol. Its IUPAC name is N'-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
PubChem CID135953887
Molecular FormulaC17H14BrFN4O5
Molecular Weight453.22 g/mol
Exact Mass452.01
IUPAC NameN'-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)N/N=C\c1cc(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)/b20-9-
InChIKeyMNMIXVSBHUKZNF-UKWGHVSLSA-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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Related Compounds

N-(3-bromophenyl)-5-[2-[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-5-oxopentanamide
CID 135438781
N-(4-Fluorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439747
N-(4-Bromophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439768
N-(4-{N'-[(E)-(5-Bromo-2-hydroxy-3-nitrophenyl)methylidene]hydrazinecarbonyl}phenyl)-4-fluorobenzamide
CID 135693593
N'-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
CID 135514313
N-(4-bromophenyl)-4-[(3-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]-4-oxobutanamide
CID 3666486
N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4-fluorobenzohydrazide
CID 135579535
3-{N'-[(E)-(5-Bromo-2-hydroxyphenyl)methylidene]hydrazinecarbonyl}-N-(4-fluorophenyl)propanamide
CID 135821559
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
CID 136249694
N-(4-fluorophenyl)-N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
CID 136250163
N-(3-bromophenyl)-N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide
CID 3857369
5-Bromo-2-hydroxy-3-nitrobenzaldehyde phenylhydrazone
CID 135614876

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The IUPAC name of N'-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide (CID 135953887) is N'-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide.
What is the SMILES notation for N'-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The canonical SMILES for N'-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide is O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C\c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of N'-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The InChIKey is MNMIXVSBHUKZNF-UKWGHVSLSA-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)/b20-9-.
What are the key properties of N'-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
N'-[(Z)-(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'-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide is sourced from PubChem (CID 135953887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).