1-bromo-3-iodo-2-nitrobenzene

C6H3BrINO2 — CID 66891034

IUPAC1-bromo-3-iodo-2-nitrobenzene
SMILESO=[N+]([O-])c1c(Br)cccc1I
InChIInChI=1S/C6H3BrINO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
InChIKeyCMXDVNRQFNSTCY-UHFFFAOYSA-N
MW327.90 g/mol
LogP2.96
Rot. Bonds1

About 1-bromo-3-iodo-2-nitrobenzene

1-bromo-3-iodo-2-nitrobenzene (PubChem CID 66891034) has the molecular formula C6H3BrINO2 and a molecular weight of 327.90 g/mol. Its IUPAC name is 1-bromo-3-iodo-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-3-iodo-2-nitrobenzene
PubChem CID66891034
Molecular FormulaC6H3BrINO2
Molecular Weight327.90 g/mol
Exact Mass326.84
IUPAC Name1-bromo-3-iodo-2-nitrobenzene
SMILESO=[N+]([O-])c1c(Br)cccc1I
InChIInChI=1S/C6H3BrINO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
InChIKeyCMXDVNRQFNSTCY-UHFFFAOYSA-N
XLogP2.96
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-iodo-2-nitrobenzene?
The IUPAC name of 1-bromo-3-iodo-2-nitrobenzene (CID 66891034) is 1-bromo-3-iodo-2-nitrobenzene.
What is the SMILES notation for 1-bromo-3-iodo-2-nitrobenzene?
The canonical SMILES for 1-bromo-3-iodo-2-nitrobenzene is O=[N+]([O-])c1c(Br)cccc1I.
What is the InChIKey of 1-bromo-3-iodo-2-nitrobenzene?
The InChIKey is CMXDVNRQFNSTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrINO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H.
What are the key properties of 1-bromo-3-iodo-2-nitrobenzene?
1-bromo-3-iodo-2-nitrobenzene has a molecular weight of 327.90 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-iodo-2-nitrobenzene is sourced from PubChem (CID 66891034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).