1-iodo-3-nitrobenzene

C6H4INO2 — CID 12574

IUPAC1-iodo-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(I)c1
InChIInChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
InChIKeyCBYAZOKPJYBCHE-UHFFFAOYSA-N
MW249.01 g/mol
LogP2.20
Rot. Bonds1

About 1-iodo-3-nitrobenzene

1-iodo-3-nitrobenzene (PubChem CID 12574) has the molecular formula C6H4INO2 and a molecular weight of 249.01 g/mol. Its IUPAC name is 1-iodo-3-nitrobenzene.

Molecular Properties

Compound Name1-iodo-3-nitrobenzene
PubChem CID12574
Molecular FormulaC6H4INO2
Molecular Weight249.01 g/mol
Exact Mass248.93
IUPAC Name1-iodo-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(I)c1
InChIInChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
InChIKeyCBYAZOKPJYBCHE-UHFFFAOYSA-N
XLogP2.20
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.01
LogP ≤ 52.20
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-iodo-3-nitrobenzene?
The IUPAC name of 1-iodo-3-nitrobenzene (CID 12574) is 1-iodo-3-nitrobenzene.
What is the SMILES notation for 1-iodo-3-nitrobenzene?
The canonical SMILES for 1-iodo-3-nitrobenzene is O=[N+]([O-])c1cccc(I)c1.
What is the InChIKey of 1-iodo-3-nitrobenzene?
The InChIKey is CBYAZOKPJYBCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H.
What are the key properties of 1-iodo-3-nitrobenzene?
1-iodo-3-nitrobenzene has a molecular weight of 249.01 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-nitrobenzene is sourced from PubChem (CID 12574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).