[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid

C8H10BrN2O5P — CID 24853978

IUPAC[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid
SMILESO=c1[nH]c(=O)n(C/C=C/CP(=O)(O)O)cc1Br
InChIInChI=1S/C8H10BrN2O5P/c9-6-5-11(8(13)10-7(6)12)3-1-2-4-17(14,15)16/h1-2,5H,3-4H2,(H,10,12,13)(H2,14,15,16)/b2-1+
InChIKeyRESRQKJRDNSRDO-OWOJBTEDSA-N
MW325.06 g/mol
LogP0.03
Rot. Bonds4

About [(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid

[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid (PubChem CID 24853978) has the molecular formula C8H10BrN2O5P and a molecular weight of 325.06 g/mol. Its IUPAC name is [(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid
PubChem CID24853978
Molecular FormulaC8H10BrN2O5P
Molecular Weight325.06 g/mol
Exact Mass323.95
IUPAC Name[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid
SMILESO=c1[nH]c(=O)n(C/C=C/CP(=O)(O)O)cc1Br
InChIInChI=1S/C8H10BrN2O5P/c9-6-5-11(8(13)10-7(6)12)3-1-2-4-17(14,15)16/h1-2,5H,3-4H2,(H,10,12,13)(H2,14,15,16)/b2-1+
InChIKeyRESRQKJRDNSRDO-OWOJBTEDSA-N
XLogP0.03
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.06
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid?
The IUPAC name of [(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid (CID 24853978) is [(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid.
What is the SMILES notation for [(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid?
The canonical SMILES for [(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid is O=c1[nH]c(=O)n(C/C=C/CP(=O)(O)O)cc1Br.
What is the InChIKey of [(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid?
The InChIKey is RESRQKJRDNSRDO-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H10BrN2O5P/c9-6-5-11(8(13)10-7(6)12)3-1-2-4-17(14,15)16/h1-2,5H,3-4H2,(H,10,12,13)(H2,14,15,16)/b2-1+.
What are the key properties of [(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid?
[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid has a molecular weight of 325.06 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid is sourced from PubChem (CID 24853978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).