1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene

C13H9BrINO3 — CID 115558023

IUPAC1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(COc2cccc(I)c2)ccc1Br
InChIInChI=1S/C13H9BrINO3/c14-12-5-4-9(6-13(12)16(17)18)8-19-11-3-1-2-10(15)7-11/h1-7H,8H2
InChIKeyKIBQKZFLCGDVRZ-UHFFFAOYSA-N
MW434.03 g/mol
LogP4.54
Rot. Bonds4

About 1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene

1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene (PubChem CID 115558023) has the molecular formula C13H9BrINO3 and a molecular weight of 434.03 g/mol. Its IUPAC name is 1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene
PubChem CID115558023
Molecular FormulaC13H9BrINO3
Molecular Weight434.03 g/mol
Exact Mass432.88
IUPAC Name1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(COc2cccc(I)c2)ccc1Br
InChIInChI=1S/C13H9BrINO3/c14-12-5-4-9(6-13(12)16(17)18)8-19-11-3-1-2-10(15)7-11/h1-7H,8H2
InChIKeyKIBQKZFLCGDVRZ-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'}

Analyze 1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene
CID 115558049
1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene
CID 115557949
1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 115557951
1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557958
2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid
CID 104825148
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene
CID 115558024
4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline
CID 62335610
4-[(3-iodophenoxy)methyl]aniline
CID 43144814
1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene
CID 43350457
1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557964
N-methyl-4-[(3-methylphenoxy)methyl]-2-nitroaniline
CID 62194587

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene?
The IUPAC name of 1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene (CID 115558023) is 1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene.
What is the SMILES notation for 1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene?
The canonical SMILES for 1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene is O=[N+]([O-])c1cc(COc2cccc(I)c2)ccc1Br.
What is the InChIKey of 1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene?
The InChIKey is KIBQKZFLCGDVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrINO3/c14-12-5-4-9(6-13(12)16(17)18)8-19-11-3-1-2-10(15)7-11/h1-7H,8H2.
What are the key properties of 1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene?
1-bromo-4-[(3-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 1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene is sourced from PubChem (CID 115558023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).