4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol

C21H25BrN2O3 — CID 136913238

IUPAC4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C21H25BrN2O3/c1-20(2,3)14-7-8-16(21(4,5)6)17(10-14)23-12-13-9-15(22)11-18(19(13)25)24(26)27/h7-12,25H,1-6H3/b23-12+
InChIKeyUYZUFGRSJMSNDM-FSJBWODESA-N
MW433.35 g/mol
LogP6.41
Rot. Bonds3

About 4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol

4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol (PubChem CID 136913238) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is 4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol
PubChem CID136913238
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C21H25BrN2O3/c1-20(2,3)14-7-8-16(21(4,5)6)17(10-14)23-12-13-9-15(22)11-18(19(13)25)24(26)27/h7-12,25H,1-6H3/b23-12+
InChIKeyUYZUFGRSJMSNDM-FSJBWODESA-N
XLogP6.41
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol
CID 135590064
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide
CID 135768355
2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
CID 3302132
3,5-dibromo-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenol
CID 3465048
4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol
CID 135405998
4-bromo-2-[[2-[2-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]-6-tert-butylphenol
CID 3095687
2-[(4-bromophenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 683751
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135604353
2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol
CID 2753254
4-tert-butyl-2-chloro-6-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenolate
CID 135682524
4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol
CID 825693
bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)
CID 135423433

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol?
The IUPAC name of 4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol (CID 136913238) is 4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol is CC(C)(C)c1ccc(C(C)(C)C)c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1.
What is the InChIKey of 4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol?
The InChIKey is UYZUFGRSJMSNDM-FSJBWODESA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-20(2,3)14-7-8-16(21(4,5)6)17(10-14)23-12-13-9-15(22)11-18(19(13)25)24(26)27/h7-12,25H,1-6H3/b23-12+.
What are the key properties of 4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol?
4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol has a molecular weight of 433.35 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol is sourced from PubChem (CID 136913238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).