5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione

C6H4Br2N2O3 — CID 102461642

IUPAC5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)[nH]c1=O)C(Br)Br
InChIInChI=1S/C6H4Br2N2O3/c7-4(8)3(11)2-1-9-6(13)10-5(2)12/h1,4H,(H2,9,10,12,13)
InChIKeyMKBWHXYDEUFHND-UHFFFAOYSA-N
MW311.92 g/mol
LogP0.36
Rot. Bonds2

About 5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione

5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione (PubChem CID 102461642) has the molecular formula C6H4Br2N2O3 and a molecular weight of 311.92 g/mol. Its IUPAC name is 5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione
PubChem CID102461642
Molecular FormulaC6H4Br2N2O3
Molecular Weight311.92 g/mol
Exact Mass309.86
IUPAC Name5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)[nH]c1=O)C(Br)Br
InChIInChI=1S/C6H4Br2N2O3/c7-4(8)3(11)2-1-9-6(13)10-5(2)12/h1,4H,(H2,9,10,12,13)
InChIKeyMKBWHXYDEUFHND-UHFFFAOYSA-N
XLogP0.36
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.92
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione (CID 102461642) is 5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione is O=C(c1c[nH]c(=O)[nH]c1=O)C(Br)Br.
What is the InChIKey of 5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione?
The InChIKey is MKBWHXYDEUFHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br2N2O3/c7-4(8)3(11)2-1-9-6(13)10-5(2)12/h1,4H,(H2,9,10,12,13).
What are the key properties of 5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione?
5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione has a molecular weight of 311.92 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 102461642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).