3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine

C6H2BrF2IN2O2 — CID 130068192

IUPAC3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine
SMILESO=[N+]([O-])c1cc(C(F)F)nc(I)c1Br
InChIInChI=1S/C6H2BrF2IN2O2/c7-4-3(12(13)14)1-2(5(8)9)11-6(4)10/h1,5H
InChIKeyKYTGHYWVYOIPPZ-UHFFFAOYSA-N
MW378.90 g/mol
LogP3.29
Rot. Bonds2

About 3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine

3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine (PubChem CID 130068192) has the molecular formula C6H2BrF2IN2O2 and a molecular weight of 378.90 g/mol. Its IUPAC name is 3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine.

Molecular Properties

Compound Name3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine
PubChem CID130068192
Molecular FormulaC6H2BrF2IN2O2
Molecular Weight378.90 g/mol
Exact Mass377.83
IUPAC Name3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine
SMILESO=[N+]([O-])c1cc(C(F)F)nc(I)c1Br
InChIInChI=1S/C6H2BrF2IN2O2/c7-4-3(12(13)14)1-2(5(8)9)11-6(4)10/h1,5H
InChIKeyKYTGHYWVYOIPPZ-UHFFFAOYSA-N
XLogP3.29
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine?
The IUPAC name of 3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine (CID 130068192) is 3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine.
What is the SMILES notation for 3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine?
The canonical SMILES for 3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine is O=[N+]([O-])c1cc(C(F)F)nc(I)c1Br.
What is the InChIKey of 3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine?
The InChIKey is KYTGHYWVYOIPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrF2IN2O2/c7-4-3(12(13)14)1-2(5(8)9)11-6(4)10/h1,5H.
What are the key properties of 3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine?
3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine has a molecular weight of 378.90 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(difluoromethyl)-2-iodo-4-nitropyridine is sourced from PubChem (CID 130068192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).