buta-1,3-diene;pyrrolidine-2,5-dione

C8H11NO2 — CID 174731079

IUPACbuta-1,3-diene;pyrrolidine-2,5-dione
SMILESC=CC=C.O=C1CCC(=O)N1
InChIInChI=1S/C4H5NO2.C4H6/c6-3-1-2-4(7)5-3;1-3-4-2/h1-2H2,(H,5,6,7);3-4H,1-2H2
InChIKeyQEHHVUNINKIENX-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.78
Rot. Bonds1

About buta-1,3-diene;pyrrolidine-2,5-dione

buta-1,3-diene;pyrrolidine-2,5-dione (PubChem CID 174731079) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is buta-1,3-diene;pyrrolidine-2,5-dione.

Molecular Properties

Compound Namebuta-1,3-diene;pyrrolidine-2,5-dione
PubChem CID174731079
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namebuta-1,3-diene;pyrrolidine-2,5-dione
SMILESC=CC=C.O=C1CCC(=O)N1
InChIInChI=1S/C4H5NO2.C4H6/c6-3-1-2-4(7)5-3;1-3-4-2/h1-2H2,(H,5,6,7);3-4H,1-2H2
InChIKeyQEHHVUNINKIENX-UHFFFAOYSA-N
XLogP0.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;pyrrolidine-2,5-dione?
The IUPAC name of buta-1,3-diene;pyrrolidine-2,5-dione (CID 174731079) is buta-1,3-diene;pyrrolidine-2,5-dione.
What is the SMILES notation for buta-1,3-diene;pyrrolidine-2,5-dione?
The canonical SMILES for buta-1,3-diene;pyrrolidine-2,5-dione is C=CC=C.O=C1CCC(=O)N1.
What is the InChIKey of buta-1,3-diene;pyrrolidine-2,5-dione?
The InChIKey is QEHHVUNINKIENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2.C4H6/c6-3-1-2-4(7)5-3;1-3-4-2/h1-2H2,(H,5,6,7);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;pyrrolidine-2,5-dione?
buta-1,3-diene;pyrrolidine-2,5-dione has a molecular weight of 153.18 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;pyrrolidine-2,5-dione is sourced from PubChem (CID 174731079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).