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

C9H13N2O5P — CID 50925436

IUPAC[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid
SMILESCc1cn(C/C=C/CP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H13N2O5P/c1-7-6-11(9(13)10-8(7)12)4-2-3-5-17(14,15)16/h2-3,6H,4-5H2,1H3,(H,10,12,13)(H2,14,15,16)/b3-2+
InChIKeyYKUCVYAJEHGNTI-NSCUHMNNSA-N
MW260.19 g/mol
LogP-0.42
Rot. Bonds4

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

[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid (PubChem CID 50925436) has the molecular formula C9H13N2O5P and a molecular weight of 260.19 g/mol. Its IUPAC name is [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid
PubChem CID50925436
Molecular FormulaC9H13N2O5P
Molecular Weight260.19 g/mol
Exact Mass260.06
IUPAC Name[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid
SMILESCc1cn(C/C=C/CP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H13N2O5P/c1-7-6-11(9(13)10-8(7)12)4-2-3-5-17(14,15)16/h2-3,6H,4-5H2,1H3,(H,10,12,13)(H2,14,15,16)/b3-2+
InChIKeyYKUCVYAJEHGNTI-NSCUHMNNSA-N
XLogP-0.42
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 5-0.42
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-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid?
The IUPAC name of [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid (CID 50925436) is [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid.
What is the SMILES notation for [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid?
The canonical SMILES for [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid is Cc1cn(C/C=C/CP(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid?
The InChIKey is YKUCVYAJEHGNTI-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13N2O5P/c1-7-6-11(9(13)10-8(7)12)4-2-3-5-17(14,15)16/h2-3,6H,4-5H2,1H3,(H,10,12,13)(H2,14,15,16)/b3-2+.
What are the key properties of [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid?
[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid has a molecular weight of 260.19 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid is sourced from PubChem (CID 50925436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).