3-methyl-1-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione

C12H12N2O4 — CID 19967614

IUPAC3-methyl-1-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCN2C(=O)C=C(C)C2=O)C1=O
InChIInChI=1S/C12H12N2O4/c1-7-5-9(15)13(11(7)17)3-4-14-10(16)6-8(2)12(14)18/h5-6H,3-4H2,1-2H3
InChIKeyNWVWKBFJWAALRI-UHFFFAOYSA-N
MW248.24 g/mol
LogP-0.38
Rot. Bonds3

About 3-methyl-1-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione

3-methyl-1-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione (PubChem CID 19967614) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-methyl-1-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione
PubChem CID19967614
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-methyl-1-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCN2C(=O)C=C(C)C2=O)C1=O
InChIInChI=1S/C12H12N2O4/c1-7-5-9(15)13(11(7)17)3-4-14-10(16)6-8(2)12(14)18/h5-6H,3-4H2,1-2H3
InChIKeyNWVWKBFJWAALRI-UHFFFAOYSA-N
XLogP-0.38
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.38
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 3-methyl-1-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione (CID 19967614) is 3-methyl-1-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione is CC1=CC(=O)N(CCN2C(=O)C=C(C)C2=O)C1=O.
What is the InChIKey of 3-methyl-1-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione?
The InChIKey is NWVWKBFJWAALRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-5-9(15)13(11(7)17)3-4-14-10(16)6-8(2)12(14)18/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-methyl-1-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione?
3-methyl-1-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione has a molecular weight of 248.24 g/mol, XLogP of -0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 19967614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).