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

C13H9BrINO3 — CID 63531123

IUPAC2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(COc2ccc(I)cc2)c(Br)c1
InChIInChI=1S/C13H9BrINO3/c14-13-7-11(16(17)18)4-1-9(13)8-19-12-5-2-10(15)3-6-12/h1-7H,8H2
InChIKeyWLMCDTRJDQNASX-UHFFFAOYSA-N
MW434.03 g/mol
LogP4.54
Rot. Bonds4

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

2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene (PubChem CID 63531123) has the molecular formula C13H9BrINO3 and a molecular weight of 434.03 g/mol. Its IUPAC name is 2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene
PubChem CID63531123
Molecular FormulaC13H9BrINO3
Molecular Weight434.03 g/mol
Exact Mass432.88
IUPAC Name2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(COc2ccc(I)cc2)c(Br)c1
InChIInChI=1S/C13H9BrINO3/c14-13-7-11(16(17)18)4-1-9(13)8-19-12-5-2-10(15)3-6-12/h1-7H,8H2
InChIKeyWLMCDTRJDQNASX-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

2-[(4-iodophenoxy)methyl]-4-nitroaniline
CID 62194495
4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
CID 114381630
3-[(2-bromo-4-nitrophenyl)methoxy]pyridine
CID 112558785
3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol
CID 107680337
2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene
CID 64764185
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene
CID 8864507
2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene
CID 64764344
4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole
CID 116804773
3-[(2-bromo-4-nitrophenyl)methoxy]azetidine
CID 63106271
1-[(2-bromo-4-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 103432348
1-[(4-methylphenoxy)methyl]-2,4-dinitrobenzene
CID 66222024

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene?
The IUPAC name of 2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene (CID 63531123) is 2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene.
What is the SMILES notation for 2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene?
The canonical SMILES for 2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(COc2ccc(I)cc2)c(Br)c1.
What is the InChIKey of 2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene?
The InChIKey is WLMCDTRJDQNASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrINO3/c14-13-7-11(16(17)18)4-1-9(13)8-19-12-5-2-10(15)3-6-12/h1-7H,8H2.
What are the key properties of 2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene?
2-bromo-1-[(4-iodophenoxy)methyl]-4-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 2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene is sourced from PubChem (CID 63531123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).