4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene

C17H18BrNO3 — CID 59820827

IUPAC4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene
SMILESCC(C)(C)c1ccc(COc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18BrNO3/c1-17(2,3)13-6-4-12(5-7-13)11-22-16-9-8-14(18)10-15(16)19(20)21/h4-10H,11H2,1-3H3
InChIKeyNDOZOMPHUWUJLT-UHFFFAOYSA-N
MW364.24 g/mol
LogP5.23
Rot. Bonds4

About 4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene

4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene (PubChem CID 59820827) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene
PubChem CID59820827
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene
SMILESCC(C)(C)c1ccc(COc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18BrNO3/c1-17(2,3)13-6-4-12(5-7-13)11-22-16-9-8-14(18)10-15(16)19(20)21/h4-10H,11H2,1-3H3
InChIKeyNDOZOMPHUWUJLT-UHFFFAOYSA-N
XLogP5.23
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.24
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
4-bromo-2-nitro-1-phenylmethoxybenzene
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4-bromo-1-[(3-bromophenyl)methoxy]-2-nitrobenzene
CID 65431310
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
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4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
CID 112695032
4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine
CID 65429777
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methanamine
CID 28981703
3-(4-bromo-2-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622372
4-bromo-2-[(4-tert-butylphenyl)methoxy]benzaldehyde
CID 58008259
4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
CID 103907582
4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
CID 66221494

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene?
The IUPAC name of 4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene (CID 59820827) is 4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene is CC(C)(C)c1ccc(COc2ccc(Br)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene?
The InChIKey is NDOZOMPHUWUJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-17(2,3)13-6-4-12(5-7-13)11-22-16-9-8-14(18)10-15(16)19(20)21/h4-10H,11H2,1-3H3.
What are the key properties of 4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene?
4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene has a molecular weight of 364.24 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene is sourced from PubChem (CID 59820827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).