4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol

C21H25BrN2O4 — CID 135590064

IUPAC4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H25BrN2O4/c1-20(2,3)15-9-14(10-16(19(15)26)21(4,5)6)23-11-12-7-13(22)8-17(18(12)25)24(27)28/h7-11,25-26H,1-6H3/b23-11+
InChIKeyUPWVVADXUFESIV-FOKLQQMPSA-N
MW449.35 g/mol
LogP6.11
Rot. Bonds3

About 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol

4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol (PubChem CID 135590064) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol
PubChem CID135590064
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC Name4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H25BrN2O4/c1-20(2,3)15-9-14(10-16(19(15)26)21(4,5)6)23-11-12-7-13(22)8-17(18(12)25)24(27)28/h7-11,25-26H,1-6H3/b23-11+
InChIKeyUPWVVADXUFESIV-FOKLQQMPSA-N
XLogP6.11
TPSA95.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol
CID 136913238
3,5-dibromo-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenol
CID 3465048
2-[(4-bromophenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 683751
2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol
CID 2753254
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
4-bromo-2-nitro-6-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135562926
N-[4-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]acetamide
CID 1126479
4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol
CID 135405998
[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 4300530
[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 135684219
4-bromo-2-[[2-[2-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]-6-tert-butylphenol
CID 3095687

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol?
The IUPAC name of 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol (CID 135590064) is 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol is CC(C)(C)c1cc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol?
The InChIKey is UPWVVADXUFESIV-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-20(2,3)15-9-14(10-16(19(15)26)21(4,5)6)23-11-12-7-13(22)8-17(18(12)25)24(27)28/h7-11,25-26H,1-6H3/b23-11+.
What are the key properties of 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol?
4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol has a molecular weight of 449.35 g/mol, XLogP of 6.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol is sourced from PubChem (CID 135590064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).