nitroso 2-bromo-5-fluoropyridine-4-carboxylate

C6H2BrFN2O3 — CID 175054783

IUPACnitroso 2-bromo-5-fluoropyridine-4-carboxylate
SMILESO=NOC(=O)c1cc(Br)ncc1F
InChIInChI=1S/C6H2BrFN2O3/c7-5-1-3(4(8)2-9-5)6(11)13-10-12/h1-2H
InChIKeyVVTGQQIRIVKFPE-UHFFFAOYSA-N
MW249.00 g/mol
LogP1.82
Rot. Bonds2

About nitroso 2-bromo-5-fluoropyridine-4-carboxylate

nitroso 2-bromo-5-fluoropyridine-4-carboxylate (PubChem CID 175054783) has the molecular formula C6H2BrFN2O3 and a molecular weight of 249.00 g/mol. Its IUPAC name is nitroso 2-bromo-5-fluoropyridine-4-carboxylate.

Molecular Properties

Compound Namenitroso 2-bromo-5-fluoropyridine-4-carboxylate
PubChem CID175054783
Molecular FormulaC6H2BrFN2O3
Molecular Weight249.00 g/mol
Exact Mass247.92
IUPAC Namenitroso 2-bromo-5-fluoropyridine-4-carboxylate
SMILESO=NOC(=O)c1cc(Br)ncc1F
InChIInChI=1S/C6H2BrFN2O3/c7-5-1-3(4(8)2-9-5)6(11)13-10-12/h1-2H
InChIKeyVVTGQQIRIVKFPE-UHFFFAOYSA-N
XLogP1.82
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.00
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 nitroso 2-bromo-5-fluoropyridine-4-carboxylate?
The IUPAC name of nitroso 2-bromo-5-fluoropyridine-4-carboxylate (CID 175054783) is nitroso 2-bromo-5-fluoropyridine-4-carboxylate.
What is the SMILES notation for nitroso 2-bromo-5-fluoropyridine-4-carboxylate?
The canonical SMILES for nitroso 2-bromo-5-fluoropyridine-4-carboxylate is O=NOC(=O)c1cc(Br)ncc1F.
What is the InChIKey of nitroso 2-bromo-5-fluoropyridine-4-carboxylate?
The InChIKey is VVTGQQIRIVKFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrFN2O3/c7-5-1-3(4(8)2-9-5)6(11)13-10-12/h1-2H.
What are the key properties of nitroso 2-bromo-5-fluoropyridine-4-carboxylate?
nitroso 2-bromo-5-fluoropyridine-4-carboxylate has a molecular weight of 249.00 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 2-bromo-5-fluoropyridine-4-carboxylate is sourced from PubChem (CID 175054783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).