1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene

C15H14BrNO4 — CID 115557967

IUPAC1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)ccc1OCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14BrNO4/c1-10-3-6-14(15(7-10)20-2)21-9-11-4-5-12(16)13(8-11)17(18)19/h3-8H,9H2,1-2H3
InChIKeyJJXIIJBDYQUEEZ-UHFFFAOYSA-N
MW352.18 g/mol
LogP4.25
Rot. Bonds5

About 1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene

1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene (PubChem CID 115557967) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene.

Molecular Properties

Compound Name1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene
PubChem CID115557967
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)ccc1OCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14BrNO4/c1-10-3-6-14(15(7-10)20-2)21-9-11-4-5-12(16)13(8-11)17(18)19/h3-8H,9H2,1-2H3
InChIKeyJJXIIJBDYQUEEZ-UHFFFAOYSA-N
XLogP4.25
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline
CID 62195314
1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557958
1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557964
1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 115557951
4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 29272743
[4-[(2-bromo-4-methylphenoxy)methyl]-2-nitrophenyl]hydrazine
CID 62244154
4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 60772192
2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene
CID 115558024
1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene
CID 36632094
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
1-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
CID 2284208
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene?
The IUPAC name of 1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene (CID 115557967) is 1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene.
What is the SMILES notation for 1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene?
The canonical SMILES for 1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene is COc1cc(C)ccc1OCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene?
The InChIKey is JJXIIJBDYQUEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-10-3-6-14(15(7-10)20-2)21-9-11-4-5-12(16)13(8-11)17(18)19/h3-8H,9H2,1-2H3.
What are the key properties of 1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene?
1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene has a molecular weight of 352.18 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene is sourced from PubChem (CID 115557967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).