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

C8H10BrN2O5P — CID 50993876

IUPAC[(Z)-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-UPHRSURJSA-N
MW325.06 g/mol
LogP0.03
Rot. Bonds4

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

[(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid (PubChem CID 50993876) has the molecular formula C8H10BrN2O5P and a molecular weight of 325.06 g/mol. Its IUPAC name is [(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid.

Molecular Properties

Compound Name[(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid
PubChem CID50993876
Molecular FormulaC8H10BrN2O5P
Molecular Weight325.06 g/mol
Exact Mass323.95
IUPAC Name[(Z)-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-UPHRSURJSA-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'}

Analyze [(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid with MolForge

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Related Compounds

1-[(E)-4-aminobut-2-enyl]-5-bromopyrimidine-2,4-dione
CID 66046583
(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoic acid
CID 63776895
4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid
CID 164617083
2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetaldehyde
CID 63776711
5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione
CID 63779091
[[(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(Z)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(Z)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium
CID 157380882
ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate
CID 80546453
[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 88530712
[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium
CID 88530704
[(E)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid
CID 50993719
[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 56934624
5-bromo-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 63778343

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid?
The IUPAC name of [(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid (CID 50993876) is [(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid.
What is the SMILES notation for [(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid?
The canonical SMILES for [(Z)-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 [(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid?
The InChIKey is RESRQKJRDNSRDO-UPHRSURJSA-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 [(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid?
[(Z)-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 [(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid is sourced from PubChem (CID 50993876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).