2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol

C5H9NO4 — CID 24872823

IUPAC2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
SMILES[O-][N+]1=CC(O)C(O)C1CO
InChIInChI=1S/C5H9NO4/c7-2-3-5(9)4(8)1-6(3)10/h1,3-5,7-9H,2H2
InChIKeyTXXOARJIYFULNI-UHFFFAOYSA-N
MW147.13 g/mol
LogP-2.34
Rot. Bonds1

About 2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol

2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol (PubChem CID 24872823) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
PubChem CID24872823
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Name2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
SMILES[O-][N+]1=CC(O)C(O)C1CO
InChIInChI=1S/C5H9NO4/c7-2-3-5(9)4(8)1-6(3)10/h1,3-5,7-9H,2H2
InChIKeyTXXOARJIYFULNI-UHFFFAOYSA-N
XLogP-2.34
TPSA86.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-2.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol (CID 24872823) is 2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol is [O-][N+]1=CC(O)C(O)C1CO.
What is the InChIKey of 2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The InChIKey is TXXOARJIYFULNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c7-2-3-5(9)4(8)1-6(3)10/h1,3-5,7-9H,2H2.
What are the key properties of 2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol has a molecular weight of 147.13 g/mol, XLogP of -2.34, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol is sourced from PubChem (CID 24872823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).