3-methyl-1-[[3-[(3-methylidene-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione

C18H16N2O4 — CID 101148281

IUPAC3-methyl-1-[[3-[(3-methylidene-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
SMILESC=C1CC(=O)N(Cc2cccc(CN3C(=O)C=C(C)C3=O)c2)C1=O
InChIInChI=1S/C18H16N2O4/c1-11-6-15(21)19(17(11)23)9-13-4-3-5-14(8-13)10-20-16(22)7-12(2)18(20)24/h3-5,7-8H,1,6,9-10H2,2H3
InChIKeyXXGRVVUXJFGAQD-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.32
Rot. Bonds4

About 3-methyl-1-[[3-[(3-methylidene-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione

3-methyl-1-[[3-[(3-methylidene-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione (PubChem CID 101148281) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-methyl-1-[[3-[(3-methylidene-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[[3-[(3-methylidene-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
PubChem CID101148281
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-methyl-1-[[3-[(3-methylidene-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
SMILESC=C1CC(=O)N(Cc2cccc(CN3C(=O)C=C(C)C3=O)c2)C1=O
InChIInChI=1S/C18H16N2O4/c1-11-6-15(21)19(17(11)23)9-13-4-3-5-14(8-13)10-20-16(22)7-12(2)18(20)24/h3-5,7-8H,1,6,9-10H2,2H3
InChIKeyXXGRVVUXJFGAQD-UHFFFAOYSA-N
XLogP1.32
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[3-[(3-methylidene-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[[3-[(3-methylidene-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione (CID 101148281) is 3-methyl-1-[[3-[(3-methylidene-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[[3-[(3-methylidene-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[[3-[(3-methylidene-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione is C=C1CC(=O)N(Cc2cccc(CN3C(=O)C=C(C)C3=O)c2)C1=O.
What is the InChIKey of 3-methyl-1-[[3-[(3-methylidene-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione?
The InChIKey is XXGRVVUXJFGAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-11-6-15(21)19(17(11)23)9-13-4-3-5-14(8-13)10-20-16(22)7-12(2)18(20)24/h3-5,7-8H,1,6,9-10H2,2H3.
What are the key properties of 3-methyl-1-[[3-[(3-methylidene-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione?
3-methyl-1-[[3-[(3-methylidene-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione has a molecular weight of 324.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[3-[(3-methylidene-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 101148281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).