(2,5-dioxopyrrol-1-yl)-oxo-prop-2-ynoxyphosphanium

C7H5NO4P+ — CID 130464007

IUPAC(2,5-dioxopyrrol-1-yl)-oxo-prop-2-ynoxyphosphanium
SMILESC#CCO[P+](=O)N1C(=O)C=CC1=O
InChIInChI=1S/C7H5NO4P/c1-2-5-12-13(11)8-6(9)3-4-7(8)10/h1,3-4H,5H2/q+1
InChIKeyHTGMVVAEPGHMGU-UHFFFAOYSA-N
MW198.09 g/mol
LogP0.22
Rot. Bonds3

About (2,5-dioxopyrrol-1-yl)-oxo-prop-2-ynoxyphosphanium

(2,5-dioxopyrrol-1-yl)-oxo-prop-2-ynoxyphosphanium (PubChem CID 130464007) has the molecular formula C7H5NO4P+ and a molecular weight of 198.09 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl)-oxo-prop-2-ynoxyphosphanium.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl)-oxo-prop-2-ynoxyphosphanium
PubChem CID130464007
Molecular FormulaC7H5NO4P+
Molecular Weight198.09 g/mol
Exact Mass198.00
IUPAC Name(2,5-dioxopyrrol-1-yl)-oxo-prop-2-ynoxyphosphanium
SMILESC#CCO[P+](=O)N1C(=O)C=CC1=O
InChIInChI=1S/C7H5NO4P/c1-2-5-12-13(11)8-6(9)3-4-7(8)10/h1,3-4H,5H2/q+1
InChIKeyHTGMVVAEPGHMGU-UHFFFAOYSA-N
XLogP0.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.09
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl)-oxo-prop-2-ynoxyphosphanium?
The IUPAC name of (2,5-dioxopyrrol-1-yl)-oxo-prop-2-ynoxyphosphanium (CID 130464007) is (2,5-dioxopyrrol-1-yl)-oxo-prop-2-ynoxyphosphanium.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl)-oxo-prop-2-ynoxyphosphanium?
The canonical SMILES for (2,5-dioxopyrrol-1-yl)-oxo-prop-2-ynoxyphosphanium is C#CCO[P+](=O)N1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl)-oxo-prop-2-ynoxyphosphanium?
The InChIKey is HTGMVVAEPGHMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4P/c1-2-5-12-13(11)8-6(9)3-4-7(8)10/h1,3-4H,5H2/q+1.
What are the key properties of (2,5-dioxopyrrol-1-yl)-oxo-prop-2-ynoxyphosphanium?
(2,5-dioxopyrrol-1-yl)-oxo-prop-2-ynoxyphosphanium has a molecular weight of 198.09 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl)-oxo-prop-2-ynoxyphosphanium is sourced from PubChem (CID 130464007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).