(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl acetate

C9H11NO4 — CID 23273873

IUPAC(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl acetate
SMILESCC(=O)OCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C9H11NO4/c1-5-6(2)9(13)10(8(5)12)4-14-7(3)11/h4H2,1-3H3
InChIKeyMRNYELWKYJHZDV-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.21
Rot. Bonds2

About (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl acetate

(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl acetate (PubChem CID 23273873) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl acetate.

Molecular Properties

Compound Name(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl acetate
PubChem CID23273873
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl acetate
SMILESCC(=O)OCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C9H11NO4/c1-5-6(2)9(13)10(8(5)12)4-14-7(3)11/h4H2,1-3H3
InChIKeyMRNYELWKYJHZDV-UHFFFAOYSA-N
XLogP0.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.21
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 (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl acetate?
The IUPAC name of (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl acetate (CID 23273873) is (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl acetate.
What is the SMILES notation for (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl acetate?
The canonical SMILES for (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl acetate is CC(=O)OCN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl acetate?
The InChIKey is MRNYELWKYJHZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-5-6(2)9(13)10(8(5)12)4-14-7(3)11/h4H2,1-3H3.
What are the key properties of (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl acetate?
(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl acetate has a molecular weight of 197.19 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl acetate is sourced from PubChem (CID 23273873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).