1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione

C9H7NO5 — CID 98152004

IUPAC1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione
SMILESO=C1CC[C@H](N2C(=O)C=CC2=O)C(=O)O1
InChIInChI=1S/C9H7NO5/c11-6-2-3-7(12)10(6)5-1-4-8(13)15-9(5)14/h2-3,5H,1,4H2/t5-/m0/s1
InChIKeyOTRUEMZSIBEYBM-YFKPBYRVSA-N
MW209.16 g/mol
LogP-0.86
Rot. Bonds1

About 1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione

1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione (PubChem CID 98152004) has the molecular formula C9H7NO5 and a molecular weight of 209.16 g/mol. Its IUPAC name is 1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione
PubChem CID98152004
Molecular FormulaC9H7NO5
Molecular Weight209.16 g/mol
Exact Mass209.03
IUPAC Name1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione
SMILESO=C1CC[C@H](N2C(=O)C=CC2=O)C(=O)O1
InChIInChI=1S/C9H7NO5/c11-6-2-3-7(12)10(6)5-1-4-8(13)15-9(5)14/h2-3,5H,1,4H2/t5-/m0/s1
InChIKeyOTRUEMZSIBEYBM-YFKPBYRVSA-N
XLogP-0.86
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione?
The IUPAC name of 1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione (CID 98152004) is 1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione is O=C1CC[C@H](N2C(=O)C=CC2=O)C(=O)O1.
What is the InChIKey of 1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione?
The InChIKey is OTRUEMZSIBEYBM-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H7NO5/c11-6-2-3-7(12)10(6)5-1-4-8(13)15-9(5)14/h2-3,5H,1,4H2/t5-/m0/s1.
What are the key properties of 1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione?
1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione has a molecular weight of 209.16 g/mol, XLogP of -0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 98152004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).