[(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid

C8H11N2O5P — CID 53323156

IUPAC[(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid
SMILESCc1cn(C/C=C/P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C8H11N2O5P/c1-6-5-10(8(12)9-7(6)11)3-2-4-16(13,14)15/h2,4-5H,3H2,1H3,(H,9,11,12)(H2,13,14,15)/b4-2+
InChIKeyREWSWBWZQAYNHC-DUXPYHPUSA-N
MW246.16 g/mol
LogP-0.46
Rot. Bonds3

About [(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid

[(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid (PubChem CID 53323156) has the molecular formula C8H11N2O5P and a molecular weight of 246.16 g/mol. Its IUPAC name is [(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid
PubChem CID53323156
Molecular FormulaC8H11N2O5P
Molecular Weight246.16 g/mol
Exact Mass246.04
IUPAC Name[(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid
SMILESCc1cn(C/C=C/P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C8H11N2O5P/c1-6-5-10(8(12)9-7(6)11)3-2-4-16(13,14)15/h2,4-5H,3H2,1H3,(H,9,11,12)(H2,13,14,15)/b4-2+
InChIKeyREWSWBWZQAYNHC-DUXPYHPUSA-N
XLogP-0.46
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 5-0.46
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-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid?
The IUPAC name of [(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid (CID 53323156) is [(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid.
What is the SMILES notation for [(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid?
The canonical SMILES for [(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid is Cc1cn(C/C=C/P(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid?
The InChIKey is REWSWBWZQAYNHC-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H11N2O5P/c1-6-5-10(8(12)9-7(6)11)3-2-4-16(13,14)15/h2,4-5H,3H2,1H3,(H,9,11,12)(H2,13,14,15)/b4-2+.
What are the key properties of [(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid?
[(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid has a molecular weight of 246.16 g/mol, XLogP of -0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-enyl]phosphonic acid is sourced from PubChem (CID 53323156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).