bis(3-methylpyrrole-2,5-dione);bis(pyrrole-2,5-dione)

C18H16N4O8 — CID 66765934

IUPACbis(3-methylpyrrole-2,5-dione);bis(pyrrole-2,5-dione)
SMILESCC1=CC(=O)NC1=O.CC1=CC(=O)NC1=O.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1
InChIInChI=1S/2C5H5NO2.2C4H3NO2/c2*1-3-2-4(7)6-5(3)8;2*6-3-1-2-4(7)5-3/h2*2H,1H3,(H,6,7,8);2*1-2H,(H,5,6,7)
InChIKeyPGQBZFNRBCLZQQ-UHFFFAOYSA-N
MW416.35 g/mol
LogP-2.42
Rot. Bonds

About bis(3-methylpyrrole-2,5-dione);bis(pyrrole-2,5-dione)

bis(3-methylpyrrole-2,5-dione);bis(pyrrole-2,5-dione) (PubChem CID 66765934) has the molecular formula C18H16N4O8 and a molecular weight of 416.35 g/mol. Its IUPAC name is bis(3-methylpyrrole-2,5-dione);bis(pyrrole-2,5-dione).

Molecular Properties

Compound Namebis(3-methylpyrrole-2,5-dione);bis(pyrrole-2,5-dione)
PubChem CID66765934
Molecular FormulaC18H16N4O8
Molecular Weight416.35 g/mol
Exact Mass416.10
IUPAC Namebis(3-methylpyrrole-2,5-dione);bis(pyrrole-2,5-dione)
SMILESCC1=CC(=O)NC1=O.CC1=CC(=O)NC1=O.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1
InChIInChI=1S/2C5H5NO2.2C4H3NO2/c2*1-3-2-4(7)6-5(3)8;2*6-3-1-2-4(7)5-3/h2*2H,1H3,(H,6,7,8);2*1-2H,(H,5,6,7)
InChIKeyPGQBZFNRBCLZQQ-UHFFFAOYSA-N
XLogP-2.42
TPSA184.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 5-2.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylpyrrole-2,5-dione);bis(pyrrole-2,5-dione)?
The IUPAC name of bis(3-methylpyrrole-2,5-dione);bis(pyrrole-2,5-dione) (CID 66765934) is bis(3-methylpyrrole-2,5-dione);bis(pyrrole-2,5-dione).
What is the SMILES notation for bis(3-methylpyrrole-2,5-dione);bis(pyrrole-2,5-dione)?
The canonical SMILES for bis(3-methylpyrrole-2,5-dione);bis(pyrrole-2,5-dione) is CC1=CC(=O)NC1=O.CC1=CC(=O)NC1=O.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1.
What is the InChIKey of bis(3-methylpyrrole-2,5-dione);bis(pyrrole-2,5-dione)?
The InChIKey is PGQBZFNRBCLZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5NO2.2C4H3NO2/c2*1-3-2-4(7)6-5(3)8;2*6-3-1-2-4(7)5-3/h2*2H,1H3,(H,6,7,8);2*1-2H,(H,5,6,7).
What are the key properties of bis(3-methylpyrrole-2,5-dione);bis(pyrrole-2,5-dione)?
bis(3-methylpyrrole-2,5-dione);bis(pyrrole-2,5-dione) has a molecular weight of 416.35 g/mol, XLogP of -2.42, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylpyrrole-2,5-dione);bis(pyrrole-2,5-dione) is sourced from PubChem (CID 66765934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).