3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione

C30H20N4O8 — CID 159607350

IUPAC3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione
SMILESCc1ccc(C2=CC(=O)NC2=O)cc1C1=CC(=O)NC1=O.Cc1ccc(C2=CC(=O)NC2=O)cc1C1=CC(=O)NC1=O
InChIInChI=1S/2C15H10N2O4/c2*1-7-2-3-8(10-5-12(18)16-14(10)20)4-9(7)11-6-13(19)17-15(11)21/h2*2-6H,1H3,(H,16,18,20)(H,17,19,21)
InChIKeyMMGCVAFJYPWBIW-UHFFFAOYSA-N
MW564.51 g/mol
LogP0.15
Rot. Bonds4

About 3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione

3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione (PubChem CID 159607350) has the molecular formula C30H20N4O8 and a molecular weight of 564.51 g/mol. Its IUPAC name is 3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione
PubChem CID159607350
Molecular FormulaC30H20N4O8
Molecular Weight564.51 g/mol
Exact Mass564.13
IUPAC Name3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione
SMILESCc1ccc(C2=CC(=O)NC2=O)cc1C1=CC(=O)NC1=O.Cc1ccc(C2=CC(=O)NC2=O)cc1C1=CC(=O)NC1=O
InChIInChI=1S/2C15H10N2O4/c2*1-7-2-3-8(10-5-12(18)16-14(10)20)4-9(7)11-6-13(19)17-15(11)21/h2*2-6H,1H3,(H,16,18,20)(H,17,19,21)
InChIKeyMMGCVAFJYPWBIW-UHFFFAOYSA-N
XLogP0.15
TPSA184.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.51
LogP ≤ 50.15
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 3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione?
The IUPAC name of 3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione (CID 159607350) is 3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione is Cc1ccc(C2=CC(=O)NC2=O)cc1C1=CC(=O)NC1=O.Cc1ccc(C2=CC(=O)NC2=O)cc1C1=CC(=O)NC1=O.
What is the InChIKey of 3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione?
The InChIKey is MMGCVAFJYPWBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10N2O4/c2*1-7-2-3-8(10-5-12(18)16-14(10)20)4-9(7)11-6-13(19)17-15(11)21/h2*2-6H,1H3,(H,16,18,20)(H,17,19,21).
What are the key properties of 3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione?
3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione has a molecular weight of 564.51 g/mol, XLogP of 0.15, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dioxopyrrol-3-yl)-4-methylphenyl]pyrrole-2,5-dione is sourced from PubChem (CID 159607350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).