2-bromo-4-nitro-6-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol

C14H9BrF3N3O3 — CID 137125027

IUPAC2-bromo-4-nitro-6-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H9BrF3N3O3/c15-12-6-11(21(23)24)5-8(13(12)22)7-19-20-10-3-1-9(2-4-10)14(16,17)18/h1-7,20,22H/b19-7+
InChIKeyCXLPHTOLGHLNKQ-FBCYGCLPSA-N
MW404.14 g/mol
LogP4.53
Rot. Bonds4

About 2-bromo-4-nitro-6-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol

2-bromo-4-nitro-6-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol (PubChem CID 137125027) has the molecular formula C14H9BrF3N3O3 and a molecular weight of 404.14 g/mol. Its IUPAC name is 2-bromo-4-nitro-6-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-nitro-6-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
PubChem CID137125027
Molecular FormulaC14H9BrF3N3O3
Molecular Weight404.14 g/mol
Exact Mass402.98
IUPAC Name2-bromo-4-nitro-6-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H9BrF3N3O3/c15-12-6-11(21(23)24)5-8(13(12)22)7-19-20-10-3-1-9(2-4-10)14(16,17)18/h1-7,20,22H/b19-7+
InChIKeyCXLPHTOLGHLNKQ-FBCYGCLPSA-N
XLogP4.53
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.14
LogP ≤ 54.53
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

methyl (2E)-2-(3-bromo-2-hydroxy-5-nitrobenzylidene)hydrazinecarboxylate
CID 135517062
2-Hydroxy-5-nitrobenzaldehyde phenylhydrazone
CID 86261386
2-Bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenol
CID 335185
2-{(1E)-2-[(4-nitrophenyl)amino]-2-azavinyl}-4-bromophenol
CID 135559911
2,4-dibromo-6-[(E)-[(4-nitrophenyl)hydrazono]methyl]phenol
CID 135607403
2-bromo-6-[(E)-(phenylhydrazono)methyl]phenol
CID 137100862
2-bromo-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 137100863
4-Nitro-2-((2-(perfluorophenyl)hydrazono)methyl)phenol
CID 137796835
4-Bromo-2-{[2-(5-bromo-2-nitrophenyl)hydrazin-1-ylidene]methyl}-5-fluorophenol
CID 168326468
2-[(E)-[(2-bromo-4-methylphenyl)imino]methyl]-4-nitrophenol
CID 3441814
4-nitro-2-[(Z)-(phenylhydrazinylidene)methyl]phenol
CID 135708257
N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-3-fluorobenzohydrazide
CID 135504494

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-6-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2-bromo-4-nitro-6-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol (CID 137125027) is 2-bromo-4-nitro-6-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-bromo-4-nitro-6-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-bromo-4-nitro-6-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol is O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-bromo-4-nitro-6-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol?
The InChIKey is CXLPHTOLGHLNKQ-FBCYGCLPSA-N. The full InChI is InChI=1S/C14H9BrF3N3O3/c15-12-6-11(21(23)24)5-8(13(12)22)7-19-20-10-3-1-9(2-4-10)14(16,17)18/h1-7,20,22H/b19-7+.
What are the key properties of 2-bromo-4-nitro-6-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol?
2-bromo-4-nitro-6-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol has a molecular weight of 404.14 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-6-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 137125027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).