3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione

C6H9NO4 — CID 70519148

IUPAC3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(CO)(CO)C(=O)N1
InChIInChI=1S/C6H9NO4/c8-2-6(3-9)1-4(10)7-5(6)11/h8-9H,1-3H2,(H,7,10,11)
InChIKeyQTUNQFYPLXBAPZ-UHFFFAOYSA-N
MW159.14 g/mol
LogP-2.00
Rot. Bonds2

About 3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione

3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione (PubChem CID 70519148) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione
PubChem CID70519148
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(CO)(CO)C(=O)N1
InChIInChI=1S/C6H9NO4/c8-2-6(3-9)1-4(10)7-5(6)11/h8-9H,1-3H2,(H,7,10,11)
InChIKeyQTUNQFYPLXBAPZ-UHFFFAOYSA-N
XLogP-2.00
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-2.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione (CID 70519148) is 3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione is O=C1CC(CO)(CO)C(=O)N1.
What is the InChIKey of 3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione?
The InChIKey is QTUNQFYPLXBAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c8-2-6(3-9)1-4(10)7-5(6)11/h8-9H,1-3H2,(H,7,10,11).
What are the key properties of 3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione?
3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione has a molecular weight of 159.14 g/mol, XLogP of -2.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 70519148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).