4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene

C13H9BrINO3 — CID 114381630

IUPAC4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1COc1ccc(I)cc1
InChIInChI=1S/C13H9BrINO3/c14-10-2-1-9(13(7-10)16(17)18)8-19-12-5-3-11(15)4-6-12/h1-7H,8H2
InChIKeyNMSYRHMDLWHODH-UHFFFAOYSA-N
MW434.03 g/mol
LogP4.54
Rot. Bonds4

About 4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene

4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene (PubChem CID 114381630) has the molecular formula C13H9BrINO3 and a molecular weight of 434.03 g/mol. Its IUPAC name is 4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
PubChem CID114381630
Molecular FormulaC13H9BrINO3
Molecular Weight434.03 g/mol
Exact Mass432.88
IUPAC Name4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1COc1ccc(I)cc1
InChIInChI=1S/C13H9BrINO3/c14-10-2-1-9(13(7-10)16(17)18)8-19-12-5-3-11(15)4-6-12/h1-7H,8H2
InChIKeyNMSYRHMDLWHODH-UHFFFAOYSA-N
XLogP4.54
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.03
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
CID 114381869
1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene
CID 114381636
2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene
CID 63531123
4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
CID 114381870
4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole
CID 114382709
4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole
CID 114382712
3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile
CID 107663187
2-[(4-iodophenoxy)methyl]-4-nitroaniline
CID 62194495
1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
CID 66222024
2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine
CID 114381887
1-[(4-bromo-2-nitrophenyl)methoxy]-4-fluoro-2-methylbenzene
CID 114382705
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene?
The IUPAC name of 4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene (CID 114381630) is 4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene is O=[N+]([O-])c1cc(Br)ccc1COc1ccc(I)cc1.
What is the InChIKey of 4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene?
The InChIKey is NMSYRHMDLWHODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrINO3/c14-10-2-1-9(13(7-10)16(17)18)8-19-12-5-3-11(15)4-6-12/h1-7H,8H2.
What are the key properties of 4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene?
4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene has a molecular weight of 434.03 g/mol, XLogP of 4.54, 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-iodophenoxy)methyl]-2-nitrobenzene is sourced from PubChem (CID 114381630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).