(5-bromo-2-oxo-1H-pyridin-3-yl) nitrate

C5H3BrN2O4 — CID 122412774

IUPAC(5-bromo-2-oxo-1H-pyridin-3-yl) nitrate
SMILESO=c1[nH]cc(Br)cc1O[N+](=O)[O-]
InChIInChI=1S/C5H3BrN2O4/c6-3-1-4(12-8(10)11)5(9)7-2-3/h1-2H,(H,7,9)
InChIKeyMBKTXQNLARKIQO-UHFFFAOYSA-N
MW234.99 g/mol
LogP0.71
Rot. Bonds2

About (5-bromo-2-oxo-1H-pyridin-3-yl) nitrate

(5-bromo-2-oxo-1H-pyridin-3-yl) nitrate (PubChem CID 122412774) has the molecular formula C5H3BrN2O4 and a molecular weight of 234.99 g/mol. Its IUPAC name is (5-bromo-2-oxo-1H-pyridin-3-yl) nitrate.

Molecular Properties

Compound Name(5-bromo-2-oxo-1H-pyridin-3-yl) nitrate
PubChem CID122412774
Molecular FormulaC5H3BrN2O4
Molecular Weight234.99 g/mol
Exact Mass233.93
IUPAC Name(5-bromo-2-oxo-1H-pyridin-3-yl) nitrate
SMILESO=c1[nH]cc(Br)cc1O[N+](=O)[O-]
InChIInChI=1S/C5H3BrN2O4/c6-3-1-4(12-8(10)11)5(9)7-2-3/h1-2H,(H,7,9)
InChIKeyMBKTXQNLARKIQO-UHFFFAOYSA-N
XLogP0.71
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.99
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Bromopyridine-2,3-diol
CID 12563083
(5-bromo-2-oxo-1H-pyridin-3-yl) hypochlorite
CID 70450589

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-oxo-1H-pyridin-3-yl) nitrate?
The IUPAC name of (5-bromo-2-oxo-1H-pyridin-3-yl) nitrate (CID 122412774) is (5-bromo-2-oxo-1H-pyridin-3-yl) nitrate.
What is the SMILES notation for (5-bromo-2-oxo-1H-pyridin-3-yl) nitrate?
The canonical SMILES for (5-bromo-2-oxo-1H-pyridin-3-yl) nitrate is O=c1[nH]cc(Br)cc1O[N+](=O)[O-].
What is the InChIKey of (5-bromo-2-oxo-1H-pyridin-3-yl) nitrate?
The InChIKey is MBKTXQNLARKIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN2O4/c6-3-1-4(12-8(10)11)5(9)7-2-3/h1-2H,(H,7,9).
What are the key properties of (5-bromo-2-oxo-1H-pyridin-3-yl) nitrate?
(5-bromo-2-oxo-1H-pyridin-3-yl) nitrate has a molecular weight of 234.99 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-oxo-1H-pyridin-3-yl) nitrate is sourced from PubChem (CID 122412774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).