2,2-bis(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one

C9H19NO5 — CID 18448821

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one
SMILESO=C1CCCN1.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C4H7NO/c6-1-5(2-7,3-8)4-9;6-4-2-1-3-5-4/h6-9H,1-4H2;1-3H2,(H,5,6)
InChIKeyJXXQXRNHVSIDRA-UHFFFAOYSA-N
MW221.25 g/mol
LogP-2.16
Rot. Bonds4

About 2,2-bis(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one

2,2-bis(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one (PubChem CID 18448821) has the molecular formula C9H19NO5 and a molecular weight of 221.25 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one
PubChem CID18448821
Molecular FormulaC9H19NO5
Molecular Weight221.25 g/mol
Exact Mass221.13
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one
SMILESO=C1CCCN1.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C4H7NO/c6-1-5(2-7,3-8)4-9;6-4-2-1-3-5-4/h6-9H,1-4H2;1-3H2,(H,5,6)
InChIKeyJXXQXRNHVSIDRA-UHFFFAOYSA-N
XLogP-2.16
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 5-2.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one (CID 18448821) is 2,2-bis(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one is O=C1CCCN1.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one?
The InChIKey is JXXQXRNHVSIDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C4H7NO/c6-1-5(2-7,3-8)4-9;6-4-2-1-3-5-4/h6-9H,1-4H2;1-3H2,(H,5,6).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one?
2,2-bis(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one has a molecular weight of 221.25 g/mol, XLogP of -2.16, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one is sourced from PubChem (CID 18448821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).