(2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite

C7H11NO5S — CID 174738579

IUPAC(2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite
SMILESCCCC1CC(=O)N(OS(=O)O)C1=O
InChIInChI=1S/C7H11NO5S/c1-2-3-5-4-6(9)8(7(5)10)13-14(11)12/h5H,2-4H2,1H3,(H,11,12)
InChIKeyAIMJDVQZJVBLDY-UHFFFAOYSA-N
MW221.23 g/mol
LogP0.23
Rot. Bonds4

About (2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite

(2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite (PubChem CID 174738579) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is (2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite.

Molecular Properties

Compound Name(2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite
PubChem CID174738579
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name(2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite
SMILESCCCC1CC(=O)N(OS(=O)O)C1=O
InChIInChI=1S/C7H11NO5S/c1-2-3-5-4-6(9)8(7(5)10)13-14(11)12/h5H,2-4H2,1H3,(H,11,12)
InChIKeyAIMJDVQZJVBLDY-UHFFFAOYSA-N
XLogP0.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite?
The IUPAC name of (2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite (CID 174738579) is (2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite.
What is the SMILES notation for (2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite?
The canonical SMILES for (2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite is CCCC1CC(=O)N(OS(=O)O)C1=O.
What is the InChIKey of (2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite?
The InChIKey is AIMJDVQZJVBLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5S/c1-2-3-5-4-6(9)8(7(5)10)13-14(11)12/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of (2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite?
(2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite has a molecular weight of 221.23 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite is sourced from PubChem (CID 174738579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).