1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione

C16H12N2O4 — CID 22022556

IUPAC1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1Cc1ccc(CN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C16H12N2O4/c19-13-5-6-14(20)17(13)9-11-1-2-12(4-3-11)10-18-15(21)7-8-16(18)22/h1-8H,9-10H2
InChIKeyXFRPTDABLAIJMY-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.54
Rot. Bonds4

About 1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione

1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione (PubChem CID 22022556) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
PubChem CID22022556
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1Cc1ccc(CN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C16H12N2O4/c19-13-5-6-14(20)17(13)9-11-1-2-12(4-3-11)10-18-15(21)7-8-16(18)22/h1-8H,9-10H2
InChIKeyXFRPTDABLAIJMY-UHFFFAOYSA-N
XLogP0.54
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione (CID 22022556) is 1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1Cc1ccc(CN2C(=O)C=CC2=O)cc1.
What is the InChIKey of 1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione?
The InChIKey is XFRPTDABLAIJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-13-5-6-14(20)17(13)9-11-1-2-12(4-3-11)10-18-15(21)7-8-16(18)22/h1-8H,9-10H2.
What are the key properties of 1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione?
1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione has a molecular weight of 296.28 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 22022556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).