1-bromo-4,5-diiodo-2-nitrobenzene

C6H2BrI2NO2 — CID 11503393

IUPAC1-bromo-4,5-diiodo-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(I)c(I)cc1Br
InChIInChI=1S/C6H2BrI2NO2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H
InChIKeyXIGXOXHVUCPVFD-UHFFFAOYSA-N
MW453.80 g/mol
LogP3.57
Rot. Bonds1

About 1-bromo-4,5-diiodo-2-nitrobenzene

1-bromo-4,5-diiodo-2-nitrobenzene (PubChem CID 11503393) has the molecular formula C6H2BrI2NO2 and a molecular weight of 453.80 g/mol. Its IUPAC name is 1-bromo-4,5-diiodo-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4,5-diiodo-2-nitrobenzene
PubChem CID11503393
Molecular FormulaC6H2BrI2NO2
Molecular Weight453.80 g/mol
Exact Mass452.74
IUPAC Name1-bromo-4,5-diiodo-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(I)c(I)cc1Br
InChIInChI=1S/C6H2BrI2NO2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H
InChIKeyXIGXOXHVUCPVFD-UHFFFAOYSA-N
XLogP3.57
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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

5-bromo-2-iodo-4-nitrobenzenethiol
CID 171001758
1-bromo-2,4,5-trinitrobenzene
CID 13333986
2-bromo-4-iodo-5-nitrobenzoic acid
CID 130624780
1,5-dibromo-2-chloro-4-nitrobenzene
CID 154213219
3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene
CID 130836892
1-bromo-2-chloro-4-iodo-5-nitrobenzene
CID 50999507
4-bromo-5-iodo-2-nitrobenzenethiol
CID 171001731
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
2,7-dibromo-3,8-dinitrodibenzofuran
CID 121009366
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
4-bromo-N,N,2-trimethyl-5-nitroaniline
CID 118834303
2-bromo-3-nitroanthracene-9,10-dione
CID 154224739

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,5-diiodo-2-nitrobenzene?
The IUPAC name of 1-bromo-4,5-diiodo-2-nitrobenzene (CID 11503393) is 1-bromo-4,5-diiodo-2-nitrobenzene.
What is the SMILES notation for 1-bromo-4,5-diiodo-2-nitrobenzene?
The canonical SMILES for 1-bromo-4,5-diiodo-2-nitrobenzene is O=[N+]([O-])c1cc(I)c(I)cc1Br.
What is the InChIKey of 1-bromo-4,5-diiodo-2-nitrobenzene?
The InChIKey is XIGXOXHVUCPVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrI2NO2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H.
What are the key properties of 1-bromo-4,5-diiodo-2-nitrobenzene?
1-bromo-4,5-diiodo-2-nitrobenzene has a molecular weight of 453.80 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,5-diiodo-2-nitrobenzene is sourced from PubChem (CID 11503393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).