4-deuterio-5-hydroxycyclopent-4-ene-1,2,3-trione

C5H2O4 — CID 118066945

IUPAC4-deuterio-5-hydroxycyclopent-4-ene-1,2,3-trione
SMILES[2H]c1c(O)c(=O)c(=O)c1=O
InChIInChI=1S/C5H2O4/c6-2-1-3(7)5(9)4(2)8/h1,6H/i1D
InChIKeyWKOZEOXIHADQRE-MICDWDOJSA-N
MW127.07 g/mol
LogP-1.65
Rot. Bonds

About 4-deuterio-5-hydroxycyclopent-4-ene-1,2,3-trione

4-deuterio-5-hydroxycyclopent-4-ene-1,2,3-trione (PubChem CID 118066945) has the molecular formula C5H2O4 and a molecular weight of 127.07 g/mol. Its IUPAC name is 4-deuterio-5-hydroxycyclopent-4-ene-1,2,3-trione.

Molecular Properties

Compound Name4-deuterio-5-hydroxycyclopent-4-ene-1,2,3-trione
PubChem CID118066945
Molecular FormulaC5H2O4
Molecular Weight127.07 g/mol
Exact Mass127.00
IUPAC Name4-deuterio-5-hydroxycyclopent-4-ene-1,2,3-trione
SMILES[2H]c1c(O)c(=O)c(=O)c1=O
InChIInChI=1S/C5H2O4/c6-2-1-3(7)5(9)4(2)8/h1,6H/i1D
InChIKeyWKOZEOXIHADQRE-MICDWDOJSA-N
XLogP-1.65
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.07
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-deuterio-5-hydroxycyclopent-4-ene-1,2,3-trione?
The IUPAC name of 4-deuterio-5-hydroxycyclopent-4-ene-1,2,3-trione (CID 118066945) is 4-deuterio-5-hydroxycyclopent-4-ene-1,2,3-trione.
What is the SMILES notation for 4-deuterio-5-hydroxycyclopent-4-ene-1,2,3-trione?
The canonical SMILES for 4-deuterio-5-hydroxycyclopent-4-ene-1,2,3-trione is [2H]c1c(O)c(=O)c(=O)c1=O.
What is the InChIKey of 4-deuterio-5-hydroxycyclopent-4-ene-1,2,3-trione?
The InChIKey is WKOZEOXIHADQRE-MICDWDOJSA-N. The full InChI is InChI=1S/C5H2O4/c6-2-1-3(7)5(9)4(2)8/h1,6H/i1D.
What are the key properties of 4-deuterio-5-hydroxycyclopent-4-ene-1,2,3-trione?
4-deuterio-5-hydroxycyclopent-4-ene-1,2,3-trione has a molecular weight of 127.07 g/mol, XLogP of -1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-5-hydroxycyclopent-4-ene-1,2,3-trione is sourced from PubChem (CID 118066945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).