2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde

C6H5BrN2O3 — CID 63776711

IUPAC2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde
SMILESO=CCn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C6H5BrN2O3/c7-4-3-9(1-2-10)6(12)8-5(4)11/h2-3H,1H2,(H,8,11,12)
InChIKeyNFTUEXIMVFKZLL-UHFFFAOYSA-N
MW233.02 g/mol
LogP-0.50
Rot. Bonds2

About 2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde

2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde (PubChem CID 63776711) has the molecular formula C6H5BrN2O3 and a molecular weight of 233.02 g/mol. Its IUPAC name is 2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde
PubChem CID63776711
Molecular FormulaC6H5BrN2O3
Molecular Weight233.02 g/mol
Exact Mass231.95
IUPAC Name2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde
SMILESO=CCn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C6H5BrN2O3/c7-4-3-9(1-2-10)6(12)8-5(4)11/h2-3H,1H2,(H,8,11,12)
InChIKeyNFTUEXIMVFKZLL-UHFFFAOYSA-N
XLogP-0.50
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.02
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde?
The IUPAC name of 2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde (CID 63776711) is 2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde.
What is the SMILES notation for 2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde?
The canonical SMILES for 2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde is O=CCn1cc(Br)c(=O)[nH]c1=O.
What is the InChIKey of 2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde?
The InChIKey is NFTUEXIMVFKZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O3/c7-4-3-9(1-2-10)6(12)8-5(4)11/h2-3H,1H2,(H,8,11,12).
What are the key properties of 2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde?
2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde has a molecular weight of 233.02 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde is sourced from PubChem (CID 63776711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).