3-[4-[4-(2,5-dioxopyrrol-3-yl)-N-methylanilino]phenyl]pyrrole-2,5-dione

C21H15N3O4 — CID 163842039

IUPAC3-[4-[4-(2,5-dioxopyrrol-3-yl)-N-methylanilino]phenyl]pyrrole-2,5-dione
SMILESCN(c1ccc(C2=CC(=O)NC2=O)cc1)c1ccc(C2=CC(=O)NC2=O)cc1
InChIInChI=1S/C21H15N3O4/c1-24(14-6-2-12(3-7-14)16-10-18(25)22-20(16)27)15-8-4-13(5-9-15)17-11-19(26)23-21(17)28/h2-11H,1H3,(H,22,25,27)(H,23,26,28)
InChIKeyOMVSWFWKCIUKKD-UHFFFAOYSA-N
MW373.37 g/mol
LogP1.53
Rot. Bonds4

About 3-[4-[4-(2,5-dioxopyrrol-3-yl)-N-methylanilino]phenyl]pyrrole-2,5-dione

3-[4-[4-(2,5-dioxopyrrol-3-yl)-N-methylanilino]phenyl]pyrrole-2,5-dione (PubChem CID 163842039) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 3-[4-[4-(2,5-dioxopyrrol-3-yl)-N-methylanilino]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-[4-(2,5-dioxopyrrol-3-yl)-N-methylanilino]phenyl]pyrrole-2,5-dione
PubChem CID163842039
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name3-[4-[4-(2,5-dioxopyrrol-3-yl)-N-methylanilino]phenyl]pyrrole-2,5-dione
SMILESCN(c1ccc(C2=CC(=O)NC2=O)cc1)c1ccc(C2=CC(=O)NC2=O)cc1
InChIInChI=1S/C21H15N3O4/c1-24(14-6-2-12(3-7-14)16-10-18(25)22-20(16)27)15-8-4-13(5-9-15)17-11-19(26)23-21(17)28/h2-11H,1H3,(H,22,25,27)(H,23,26,28)
InChIKeyOMVSWFWKCIUKKD-UHFFFAOYSA-N
XLogP1.53
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[4-(2,5-dioxopyrrol-3-yl)-N-methylanilino]phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-[4-[4-(2,5-dioxopyrrol-3-yl)-N-methylanilino]phenyl]pyrrole-2,5-dione (CID 163842039) is 3-[4-[4-(2,5-dioxopyrrol-3-yl)-N-methylanilino]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-[4-(2,5-dioxopyrrol-3-yl)-N-methylanilino]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[4-[4-(2,5-dioxopyrrol-3-yl)-N-methylanilino]phenyl]pyrrole-2,5-dione is CN(c1ccc(C2=CC(=O)NC2=O)cc1)c1ccc(C2=CC(=O)NC2=O)cc1.
What is the InChIKey of 3-[4-[4-(2,5-dioxopyrrol-3-yl)-N-methylanilino]phenyl]pyrrole-2,5-dione?
The InChIKey is OMVSWFWKCIUKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-24(14-6-2-12(3-7-14)16-10-18(25)22-20(16)27)15-8-4-13(5-9-15)17-11-19(26)23-21(17)28/h2-11H,1H3,(H,22,25,27)(H,23,26,28).
What are the key properties of 3-[4-[4-(2,5-dioxopyrrol-3-yl)-N-methylanilino]phenyl]pyrrole-2,5-dione?
3-[4-[4-(2,5-dioxopyrrol-3-yl)-N-methylanilino]phenyl]pyrrole-2,5-dione has a molecular weight of 373.37 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,5-dioxopyrrol-3-yl)-N-methylanilino]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 163842039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).