1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene

C13H9BrINO3 — CID 114048058

IUPAC1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene
SMILESCc1cc(Oc2ccc(I)cc2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrINO3/c1-8-6-13(11(14)7-12(8)16(17)18)19-10-4-2-9(15)3-5-10/h2-7H,1H3
InChIKeyLBSDYJPNSCNMCR-UHFFFAOYSA-N
MW434.03 g/mol
LogP5.06
Rot. Bonds3

About 1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene

1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene (PubChem CID 114048058) has the molecular formula C13H9BrINO3 and a molecular weight of 434.03 g/mol. Its IUPAC name is 1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene
PubChem CID114048058
Molecular FormulaC13H9BrINO3
Molecular Weight434.03 g/mol
Exact Mass432.88
IUPAC Name1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene
SMILESCc1cc(Oc2ccc(I)cc2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrINO3/c1-8-6-13(11(14)7-12(8)16(17)18)19-10-4-2-9(15)3-5-10/h2-7H,1H3
InChIKeyLBSDYJPNSCNMCR-UHFFFAOYSA-N
XLogP5.06
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.03
LogP ≤ 55.06
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-(2-bromophenoxy)-2-methyl-1-nitrobenzene
CID 20610463
4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline
CID 23145228
1-bromo-4-(4-bromo-3-methylphenoxy)-2-fluoro-5-nitrobenzene
CID 83140191
1,2-dimethyl-4-nitro-5-phenoxybenzene
CID 12887119
3-bromo-4-(4-methyl-3-nitrophenoxy)pyridine
CID 114252563
1-bromo-2-fluoro-5-(4-methylphenoxy)-4-nitrobenzene
CID 118684340
1-[5-(4-iodophenoxy)-4-nitrothiophen-2-yl]ethanone
CID 112623148
2-(4-iodophenoxy)-6-methyl-3-nitropyridine
CID 81131555
6-(4-iodophenoxy)-2-methyl-3-nitropyridine
CID 80719025
1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene
CID 63568400
1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene
CID 116736759
5-(2-bromo-4-methylphenoxy)-2-nitroaniline
CID 106751987

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene?
The IUPAC name of 1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene (CID 114048058) is 1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene.
What is the SMILES notation for 1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene?
The canonical SMILES for 1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene is Cc1cc(Oc2ccc(I)cc2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene?
The InChIKey is LBSDYJPNSCNMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrINO3/c1-8-6-13(11(14)7-12(8)16(17)18)19-10-4-2-9(15)3-5-10/h2-7H,1H3.
What are the key properties of 1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene?
1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene has a molecular weight of 434.03 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(4-iodophenoxy)-4-methyl-5-nitrobenzene is sourced from PubChem (CID 114048058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).