3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione

C15H15NO4 — CID 77039971

IUPAC3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione
SMILESCC(CCc1ccc2c(c1)OCO2)=C1CC(=O)NC1=O
InChIInChI=1S/C15H15NO4/c1-9(11-7-14(17)16-15(11)18)2-3-10-4-5-12-13(6-10)20-8-19-12/h4-6H,2-3,7-8H2,1H3,(H,16,17,18)
InChIKeyLWUIHCKEJTWOIF-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.71
Rot. Bonds3

About 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione

3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione (PubChem CID 77039971) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione
PubChem CID77039971
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione
SMILESCC(CCc1ccc2c(c1)OCO2)=C1CC(=O)NC1=O
InChIInChI=1S/C15H15NO4/c1-9(11-7-14(17)16-15(11)18)2-3-10-4-5-12-13(6-10)20-8-19-12/h4-6H,2-3,7-8H2,1H3,(H,16,17,18)
InChIKeyLWUIHCKEJTWOIF-UHFFFAOYSA-N
XLogP1.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.71
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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Related Compounds

methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpiperidine-2,6-dione
CID 63156202
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one
CID 66109327
5-[3-(1,3-benzodioxol-5-yl)-2-oxopropyl]-1,3-dihydroindol-2-one
CID 164994429
3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
CID 115594806
5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one
CID 104687362
1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one
CID 22367118
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione (CID 77039971) is 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione is CC(CCc1ccc2c(c1)OCO2)=C1CC(=O)NC1=O.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione?
The InChIKey is LWUIHCKEJTWOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-9(11-7-14(17)16-15(11)18)2-3-10-4-5-12-13(6-10)20-8-19-12/h4-6H,2-3,7-8H2,1H3,(H,16,17,18).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione?
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione has a molecular weight of 273.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 77039971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).