N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

C16H11BrF3N3O4 — CID 137085690

IUPACN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C16H11BrF3N3O4/c17-13-7-12(23(26)27)6-10(15(13)25)8-21-22-14(24)5-9-2-1-3-11(4-9)16(18,19)20/h1-4,6-8,25H,5H2,(H,22,24)/b21-8+
InChIKeyGUAIITSPUUJHRF-ODCIPOBUSA-N
MW446.18 g/mol
LogP3.77
Rot. Bonds5

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

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 137085690) has the molecular formula C16H11BrF3N3O4 and a molecular weight of 446.18 g/mol. Its IUPAC name is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID137085690
Molecular FormulaC16H11BrF3N3O4
Molecular Weight446.18 g/mol
Exact Mass444.99
IUPAC NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C16H11BrF3N3O4/c17-13-7-12(23(26)27)6-10(15(13)25)8-21-22-14(24)5-9-2-1-3-11(4-9)16(18,19)20/h1-4,6-8,25H,5H2,(H,22,24)/b21-8+
InChIKeyGUAIITSPUUJHRF-ODCIPOBUSA-N
XLogP3.77
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.18
LogP ≤ 53.77
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

(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'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2-phenylacetohydrazide
CID 135643363
N-[(E)-(3-bromo-2-hydroxy-phenyl)methyleneamino]-4-nitro-benzamide
CID 137100865
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136736722
N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-3-fluorobenzohydrazide
CID 135504494
N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4-fluorobenzohydrazide
CID 135579535
5-bromo-2-hydroxy-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]benzohydrazide
CID 135683580
N'-(3-bromo-2-hydroxy-5-nitrobenzylidene)-4-methylbenzohydrazide
CID 135446539
2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 139061463
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 1419187

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 137085690) is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1cccc(C(F)(F)F)c1)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-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GUAIITSPUUJHRF-ODCIPOBUSA-N. The full InChI is InChI=1S/C16H11BrF3N3O4/c17-13-7-12(23(26)27)6-10(15(13)25)8-21-22-14(24)5-9-2-1-3-11(4-9)16(18,19)20/h1-4,6-8,25H,5H2,(H,22,24)/b21-8+.
What are the key properties of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 446.18 g/mol, XLogP of 3.77, 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-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 137085690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).