5-bromo-6-oxo-1H-pyrimidin-2-olate

C4H2BrN2O2- — CID 101136770

IUPAC5-bromo-6-oxo-1H-pyrimidin-2-olate
SMILESO=c1[nH]c([O-])ncc1Br
InChIInChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/p-1
InChIKeyLQLQRFGHAALLLE-UHFFFAOYSA-M
MW189.98 g/mol
LogP-0.39
Rot. Bonds

About 5-bromo-6-oxo-1H-pyrimidin-2-olate

5-bromo-6-oxo-1H-pyrimidin-2-olate (PubChem CID 101136770) has the molecular formula C4H2BrN2O2- and a molecular weight of 189.98 g/mol. Its IUPAC name is 5-bromo-6-oxo-1H-pyrimidin-2-olate.

Molecular Properties

Compound Name5-bromo-6-oxo-1H-pyrimidin-2-olate
PubChem CID101136770
Molecular FormulaC4H2BrN2O2-
Molecular Weight189.98 g/mol
Exact Mass188.93
IUPAC Name5-bromo-6-oxo-1H-pyrimidin-2-olate
SMILESO=c1[nH]c([O-])ncc1Br
InChIInChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/p-1
InChIKeyLQLQRFGHAALLLE-UHFFFAOYSA-M
XLogP-0.39
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.98
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-oxo-1H-pyrimidin-2-olate?
The IUPAC name of 5-bromo-6-oxo-1H-pyrimidin-2-olate (CID 101136770) is 5-bromo-6-oxo-1H-pyrimidin-2-olate.
What is the SMILES notation for 5-bromo-6-oxo-1H-pyrimidin-2-olate?
The canonical SMILES for 5-bromo-6-oxo-1H-pyrimidin-2-olate is O=c1[nH]c([O-])ncc1Br.
What is the InChIKey of 5-bromo-6-oxo-1H-pyrimidin-2-olate?
The InChIKey is LQLQRFGHAALLLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/p-1.
What are the key properties of 5-bromo-6-oxo-1H-pyrimidin-2-olate?
5-bromo-6-oxo-1H-pyrimidin-2-olate has a molecular weight of 189.98 g/mol, XLogP of -0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-oxo-1H-pyrimidin-2-olate is sourced from PubChem (CID 101136770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).