ethane-1,1-diol;pyrrole-2,5-dione

C6H9NO4 — CID 129050540

IUPACethane-1,1-diol;pyrrole-2,5-dione
SMILESCC(O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C2H6O2/c6-3-1-2-4(7)5-3;1-2(3)4/h1-2H,(H,5,6,7);2-4H,1H3
InChIKeyBSOPVGSHXFYMJI-UHFFFAOYSA-N
MW159.14 g/mol
LogP-1.48
Rot. Bonds

About ethane-1,1-diol;pyrrole-2,5-dione

ethane-1,1-diol;pyrrole-2,5-dione (PubChem CID 129050540) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is ethane-1,1-diol;pyrrole-2,5-dione.

Molecular Properties

Compound Nameethane-1,1-diol;pyrrole-2,5-dione
PubChem CID129050540
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Nameethane-1,1-diol;pyrrole-2,5-dione
SMILESCC(O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C2H6O2/c6-3-1-2-4(7)5-3;1-2(3)4/h1-2H,(H,5,6,7);2-4H,1H3
InChIKeyBSOPVGSHXFYMJI-UHFFFAOYSA-N
XLogP-1.48
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane-1,1-diol;pyrrole-2,5-dione?
The IUPAC name of ethane-1,1-diol;pyrrole-2,5-dione (CID 129050540) is ethane-1,1-diol;pyrrole-2,5-dione.
What is the SMILES notation for ethane-1,1-diol;pyrrole-2,5-dione?
The canonical SMILES for ethane-1,1-diol;pyrrole-2,5-dione is CC(O)O.O=C1C=CC(=O)N1.
What is the InChIKey of ethane-1,1-diol;pyrrole-2,5-dione?
The InChIKey is BSOPVGSHXFYMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.C2H6O2/c6-3-1-2-4(7)5-3;1-2(3)4/h1-2H,(H,5,6,7);2-4H,1H3.
What are the key properties of ethane-1,1-diol;pyrrole-2,5-dione?
ethane-1,1-diol;pyrrole-2,5-dione has a molecular weight of 159.14 g/mol, XLogP of -1.48, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1-diol;pyrrole-2,5-dione is sourced from PubChem (CID 129050540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).