(2-carboxy-3,4-dihydro-2H-pyrrol-5-yl)-trihydroxyphosphanium

C5H9NO5P+ — CID 91934485

IUPAC(2-carboxy-3,4-dihydro-2H-pyrrol-5-yl)-trihydroxyphosphanium
SMILESO=C(O)C1CCC([P+](O)(O)O)=N1
InChIInChI=1S/C5H8NO5P/c7-5(8)3-1-2-4(6-3)12(9,10)11/h3,9-11H,1-2H2/p+1
InChIKeyIBNWFGOLBHHXRH-UHFFFAOYSA-O
MW194.10 g/mol
LogP-0.63
Rot. Bonds2

About (2-carboxy-3,4-dihydro-2H-pyrrol-5-yl)-trihydroxyphosphanium

(2-carboxy-3,4-dihydro-2H-pyrrol-5-yl)-trihydroxyphosphanium (PubChem CID 91934485) has the molecular formula C5H9NO5P+ and a molecular weight of 194.10 g/mol. Its IUPAC name is (2-carboxy-3,4-dihydro-2H-pyrrol-5-yl)-trihydroxyphosphanium.

Molecular Properties

Compound Name(2-carboxy-3,4-dihydro-2H-pyrrol-5-yl)-trihydroxyphosphanium
PubChem CID91934485
Molecular FormulaC5H9NO5P+
Molecular Weight194.10 g/mol
Exact Mass194.02
IUPAC Name(2-carboxy-3,4-dihydro-2H-pyrrol-5-yl)-trihydroxyphosphanium
SMILESO=C(O)C1CCC([P+](O)(O)O)=N1
InChIInChI=1S/C5H8NO5P/c7-5(8)3-1-2-4(6-3)12(9,10)11/h3,9-11H,1-2H2/p+1
InChIKeyIBNWFGOLBHHXRH-UHFFFAOYSA-O
XLogP-0.63
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.10
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-carboxy-3,4-dihydro-2H-pyrrol-5-yl)-trihydroxyphosphanium?
The IUPAC name of (2-carboxy-3,4-dihydro-2H-pyrrol-5-yl)-trihydroxyphosphanium (CID 91934485) is (2-carboxy-3,4-dihydro-2H-pyrrol-5-yl)-trihydroxyphosphanium.
What is the SMILES notation for (2-carboxy-3,4-dihydro-2H-pyrrol-5-yl)-trihydroxyphosphanium?
The canonical SMILES for (2-carboxy-3,4-dihydro-2H-pyrrol-5-yl)-trihydroxyphosphanium is O=C(O)C1CCC([P+](O)(O)O)=N1.
What is the InChIKey of (2-carboxy-3,4-dihydro-2H-pyrrol-5-yl)-trihydroxyphosphanium?
The InChIKey is IBNWFGOLBHHXRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8NO5P/c7-5(8)3-1-2-4(6-3)12(9,10)11/h3,9-11H,1-2H2/p+1.
What are the key properties of (2-carboxy-3,4-dihydro-2H-pyrrol-5-yl)-trihydroxyphosphanium?
(2-carboxy-3,4-dihydro-2H-pyrrol-5-yl)-trihydroxyphosphanium has a molecular weight of 194.10 g/mol, XLogP of -0.63, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-3,4-dihydro-2H-pyrrol-5-yl)-trihydroxyphosphanium is sourced from PubChem (CID 91934485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).