[(E)-3-(2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid

C7H9N2O5P — CID 24853888

IUPAC[(E)-3-(2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid
SMILESO=c1ccn(C/C=C/P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C7H9N2O5P/c10-6-2-4-9(7(11)8-6)3-1-5-15(12,13)14/h1-2,4-5H,3H2,(H,8,10,11)(H2,12,13,14)/b5-1+
InChIKeyMIQBQLSEMROPNV-ORCRQEGFSA-N
MW232.13 g/mol
LogP-0.77
Rot. Bonds3

About [(E)-3-(2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid

[(E)-3-(2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid (PubChem CID 24853888) has the molecular formula C7H9N2O5P and a molecular weight of 232.13 g/mol. Its IUPAC name is [(E)-3-(2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-3-(2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid
PubChem CID24853888
Molecular FormulaC7H9N2O5P
Molecular Weight232.13 g/mol
Exact Mass232.02
IUPAC Name[(E)-3-(2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid
SMILESO=c1ccn(C/C=C/P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C7H9N2O5P/c10-6-2-4-9(7(11)8-6)3-1-5-15(12,13)14/h1-2,4-5H,3H2,(H,8,10,11)(H2,12,13,14)/b5-1+
InChIKeyMIQBQLSEMROPNV-ORCRQEGFSA-N
XLogP-0.77
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.13
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid?
The IUPAC name of [(E)-3-(2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid (CID 24853888) is [(E)-3-(2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid.
What is the SMILES notation for [(E)-3-(2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid?
The canonical SMILES for [(E)-3-(2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid is O=c1ccn(C/C=C/P(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [(E)-3-(2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid?
The InChIKey is MIQBQLSEMROPNV-ORCRQEGFSA-N. The full InChI is InChI=1S/C7H9N2O5P/c10-6-2-4-9(7(11)8-6)3-1-5-15(12,13)14/h1-2,4-5H,3H2,(H,8,10,11)(H2,12,13,14)/b5-1+.
What are the key properties of [(E)-3-(2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid?
[(E)-3-(2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid has a molecular weight of 232.13 g/mol, XLogP of -0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid is sourced from PubChem (CID 24853888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).