(2,5-dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione

C12H12N2O6 — CID 18954896

IUPAC(2,5-dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione
SMILESCC(=O)OCN1C(=O)C=CC1=O.CC1=CC(=O)NC1=O
InChIInChI=1S/C7H7NO4.C5H5NO2/c1-5(9)12-4-8-6(10)2-3-7(8)11;1-3-2-4(7)6-5(3)8/h2-3H,4H2,1H3;2H,1H3,(H,6,7,8)
InChIKeyAPEGSRJIDPGJET-UHFFFAOYSA-N
MW280.24 g/mol
LogP-0.98
Rot. Bonds2

About (2,5-dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione

(2,5-dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione (PubChem CID 18954896) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione
PubChem CID18954896
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name(2,5-dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione
SMILESCC(=O)OCN1C(=O)C=CC1=O.CC1=CC(=O)NC1=O
InChIInChI=1S/C7H7NO4.C5H5NO2/c1-5(9)12-4-8-6(10)2-3-7(8)11;1-3-2-4(7)6-5(3)8/h2-3H,4H2,1H3;2H,1H3,(H,6,7,8)
InChIKeyAPEGSRJIDPGJET-UHFFFAOYSA-N
XLogP-0.98
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione?
The IUPAC name of (2,5-dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione (CID 18954896) is (2,5-dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione?
The canonical SMILES for (2,5-dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione is CC(=O)OCN1C(=O)C=CC1=O.CC1=CC(=O)NC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione?
The InChIKey is APEGSRJIDPGJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.C5H5NO2/c1-5(9)12-4-8-6(10)2-3-7(8)11;1-3-2-4(7)6-5(3)8/h2-3H,4H2,1H3;2H,1H3,(H,6,7,8).
What are the key properties of (2,5-dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione?
(2,5-dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione has a molecular weight of 280.24 g/mol, XLogP of -0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl)methyl acetate;3-methylpyrrole-2,5-dione is sourced from PubChem (CID 18954896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).