3-methylideneoxolan-2-one;pyrrole-2,5-dione

C9H9NO4 — CID 157347209

IUPAC3-methylideneoxolan-2-one;pyrrole-2,5-dione
SMILESC=C1CCOC1=O.O=C1C=CC(=O)N1
InChIInChI=1S/C5H6O2.C4H3NO2/c1-4-2-3-7-5(4)6;6-3-1-2-4(7)5-3/h1-3H2;1-2H,(H,5,6,7)
InChIKeyBHCNLLIZSXNORC-UHFFFAOYSA-N
MW195.17 g/mol
LogP-0.31
Rot. Bonds

About 3-methylideneoxolan-2-one;pyrrole-2,5-dione

3-methylideneoxolan-2-one;pyrrole-2,5-dione (PubChem CID 157347209) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 3-methylideneoxolan-2-one;pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methylideneoxolan-2-one;pyrrole-2,5-dione
PubChem CID157347209
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name3-methylideneoxolan-2-one;pyrrole-2,5-dione
SMILESC=C1CCOC1=O.O=C1C=CC(=O)N1
InChIInChI=1S/C5H6O2.C4H3NO2/c1-4-2-3-7-5(4)6;6-3-1-2-4(7)5-3/h1-3H2;1-2H,(H,5,6,7)
InChIKeyBHCNLLIZSXNORC-UHFFFAOYSA-N
XLogP-0.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylideneoxolan-2-one;pyrrole-2,5-dione?
The IUPAC name of 3-methylideneoxolan-2-one;pyrrole-2,5-dione (CID 157347209) is 3-methylideneoxolan-2-one;pyrrole-2,5-dione.
What is the SMILES notation for 3-methylideneoxolan-2-one;pyrrole-2,5-dione?
The canonical SMILES for 3-methylideneoxolan-2-one;pyrrole-2,5-dione is C=C1CCOC1=O.O=C1C=CC(=O)N1.
What is the InChIKey of 3-methylideneoxolan-2-one;pyrrole-2,5-dione?
The InChIKey is BHCNLLIZSXNORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2.C4H3NO2/c1-4-2-3-7-5(4)6;6-3-1-2-4(7)5-3/h1-3H2;1-2H,(H,5,6,7).
What are the key properties of 3-methylideneoxolan-2-one;pyrrole-2,5-dione?
3-methylideneoxolan-2-one;pyrrole-2,5-dione has a molecular weight of 195.17 g/mol, XLogP of -0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylideneoxolan-2-one;pyrrole-2,5-dione is sourced from PubChem (CID 157347209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).