1-bromo-4H-pyridine-2,3-dione

C5H4BrNO2 — CID 140650803

IUPAC1-bromo-4H-pyridine-2,3-dione
SMILESO=C1CC=CN(Br)C1=O
InChIInChI=1S/C5H4BrNO2/c6-7-3-1-2-4(8)5(7)9/h1,3H,2H2
InChIKeyBMSYYLGSLUDGOW-UHFFFAOYSA-N
MW190.00 g/mol
LogP0.61
Rot. Bonds

About 1-bromo-4H-pyridine-2,3-dione

1-bromo-4H-pyridine-2,3-dione (PubChem CID 140650803) has the molecular formula C5H4BrNO2 and a molecular weight of 190.00 g/mol. Its IUPAC name is 1-bromo-4H-pyridine-2,3-dione.

Molecular Properties

Compound Name1-bromo-4H-pyridine-2,3-dione
PubChem CID140650803
Molecular FormulaC5H4BrNO2
Molecular Weight190.00 g/mol
Exact Mass188.94
IUPAC Name1-bromo-4H-pyridine-2,3-dione
SMILESO=C1CC=CN(Br)C1=O
InChIInChI=1S/C5H4BrNO2/c6-7-3-1-2-4(8)5(7)9/h1,3H,2H2
InChIKeyBMSYYLGSLUDGOW-UHFFFAOYSA-N
XLogP0.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.00
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4H-pyridine-2,3-dione?
The IUPAC name of 1-bromo-4H-pyridine-2,3-dione (CID 140650803) is 1-bromo-4H-pyridine-2,3-dione.
What is the SMILES notation for 1-bromo-4H-pyridine-2,3-dione?
The canonical SMILES for 1-bromo-4H-pyridine-2,3-dione is O=C1CC=CN(Br)C1=O.
What is the InChIKey of 1-bromo-4H-pyridine-2,3-dione?
The InChIKey is BMSYYLGSLUDGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO2/c6-7-3-1-2-4(8)5(7)9/h1,3H,2H2.
What are the key properties of 1-bromo-4H-pyridine-2,3-dione?
1-bromo-4H-pyridine-2,3-dione has a molecular weight of 190.00 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4H-pyridine-2,3-dione is sourced from PubChem (CID 140650803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).