N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide

C15H11BrFN3O4 — CID 137129152

IUPACN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C15H11BrFN3O4/c16-13-7-12(20(23)24)6-10(15(13)22)8-18-19-14(21)5-9-1-3-11(17)4-2-9/h1-4,6-8,22H,5H2,(H,19,21)/b18-8+
InChIKeyUUQZRULGOYSBBA-QGMBQPNBSA-N
MW396.17 g/mol
LogP2.89
Rot. Bonds5

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

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 137129152) has the molecular formula C15H11BrFN3O4 and a molecular weight of 396.17 g/mol. Its IUPAC name is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID137129152
Molecular FormulaC15H11BrFN3O4
Molecular Weight396.17 g/mol
Exact Mass394.99
IUPAC NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C15H11BrFN3O4/c16-13-7-12(20(23)24)6-10(15(13)22)8-18-19-14(21)5-9-1-3-11(17)4-2-9/h1-4,6-8,22H,5H2,(H,19,21)/b18-8+
InChIKeyUUQZRULGOYSBBA-QGMBQPNBSA-N
XLogP2.89
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.17
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[(E)-(3,5-Dibromo-2-hydroxyphenyl)methylidene]-4-nitrobenzohydrazide
CID 135400297
N'-{2-hydroxy-5-nitrobenzylidene}cyclohexanecarbohydrazide
CID 135401405
N-(3-bromophenyl)-5-[2-[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-5-oxopentanamide
CID 135438781
(4-Methoxy-phenyl)-acetic acid (3-bromo-2-hydroxy-5-nitro-benzylidene)-hydrazide
CID 135529651
(E)-N'-(3-bromo-2-hydroxy-5-nitrobenzylidene)tricyclo[4.3.1.1(3,8)]undecane-1-carbohydrazide
CID 135650660
N'-(5-bromo-2-hydroxybenzylidene)-3-nitrobenzohydrazide
CID 86261406
N'-(5-Bromo-2-hydroxybenzylidene)-4-nitrobenzohydrazide
CID 135604310
2-Bromo-N-({N'-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}methyl)benzamide
CID 135420022
N'-{3-bromo-4-hydroxy-5-nitrobenzylidene}-2-hydroxy-2,2-diphenylacetohydrazide
CID 135490346
methyl (2E)-2-(3-bromo-2-hydroxy-5-nitrobenzylidene)hydrazinecarboxylate
CID 135517062
4-fluoro-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]benzohydrazide
CID 135615447
5-Bromo-2-hydroxy-N'-(3-nitrobenzylidene)benzohydrazide
CID 9552807

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide (CID 137129152) is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is UUQZRULGOYSBBA-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H11BrFN3O4/c16-13-7-12(20(23)24)6-10(15(13)22)8-18-19-14(21)5-9-1-3-11(17)4-2-9/h1-4,6-8,22H,5H2,(H,19,21)/b18-8+.
What are the key properties of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 396.17 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 137129152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).