1-(2,5-dioxopyrrol-1-yl)ethylphosphonic acid

C6H8NO5P — CID 67705894

IUPAC1-(2,5-dioxopyrrol-1-yl)ethylphosphonic acid
SMILESCC(N1C(=O)C=CC1=O)P(=O)(O)O
InChIInChI=1S/C6H8NO5P/c1-4(13(10,11)12)7-5(8)2-3-6(7)9/h2-4H,1H3,(H2,10,11,12)
InChIKeyYJCBQBSDMFOWFI-UHFFFAOYSA-N
MW205.11 g/mol
LogP-0.56
Rot. Bonds2

About 1-(2,5-dioxopyrrol-1-yl)ethylphosphonic acid

1-(2,5-dioxopyrrol-1-yl)ethylphosphonic acid (PubChem CID 67705894) has the molecular formula C6H8NO5P and a molecular weight of 205.11 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrol-1-yl)ethylphosphonic acid.

Molecular Properties

Compound Name1-(2,5-dioxopyrrol-1-yl)ethylphosphonic acid
PubChem CID67705894
Molecular FormulaC6H8NO5P
Molecular Weight205.11 g/mol
Exact Mass205.01
IUPAC Name1-(2,5-dioxopyrrol-1-yl)ethylphosphonic acid
SMILESCC(N1C(=O)C=CC1=O)P(=O)(O)O
InChIInChI=1S/C6H8NO5P/c1-4(13(10,11)12)7-5(8)2-3-6(7)9/h2-4H,1H3,(H2,10,11,12)
InChIKeyYJCBQBSDMFOWFI-UHFFFAOYSA-N
XLogP-0.56
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.11
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrol-1-yl)ethylphosphonic acid?
The IUPAC name of 1-(2,5-dioxopyrrol-1-yl)ethylphosphonic acid (CID 67705894) is 1-(2,5-dioxopyrrol-1-yl)ethylphosphonic acid.
What is the SMILES notation for 1-(2,5-dioxopyrrol-1-yl)ethylphosphonic acid?
The canonical SMILES for 1-(2,5-dioxopyrrol-1-yl)ethylphosphonic acid is CC(N1C(=O)C=CC1=O)P(=O)(O)O.
What is the InChIKey of 1-(2,5-dioxopyrrol-1-yl)ethylphosphonic acid?
The InChIKey is YJCBQBSDMFOWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NO5P/c1-4(13(10,11)12)7-5(8)2-3-6(7)9/h2-4H,1H3,(H2,10,11,12).
What are the key properties of 1-(2,5-dioxopyrrol-1-yl)ethylphosphonic acid?
1-(2,5-dioxopyrrol-1-yl)ethylphosphonic acid has a molecular weight of 205.11 g/mol, XLogP of -0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrol-1-yl)ethylphosphonic acid is sourced from PubChem (CID 67705894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).