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

C10H13NO4 — CID 59935462

IUPAC(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl propanoate
SMILESCCC(=O)OCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C10H13NO4/c1-4-8(12)15-5-11-9(13)6(2)7(3)10(11)14/h4-5H2,1-3H3
InChIKeyFTCGICSIFQXBMY-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.60
Rot. Bonds3

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

(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl propanoate (PubChem CID 59935462) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl propanoate.

Molecular Properties

Compound Name(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl propanoate
PubChem CID59935462
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl propanoate
SMILESCCC(=O)OCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C10H13NO4/c1-4-8(12)15-5-11-9(13)6(2)7(3)10(11)14/h4-5H2,1-3H3
InChIKeyFTCGICSIFQXBMY-UHFFFAOYSA-N
XLogP0.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.60
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 propanoate?
The IUPAC name of (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl propanoate (CID 59935462) is (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl propanoate.
What is the SMILES notation for (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl propanoate?
The canonical SMILES for (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl propanoate is CCC(=O)OCN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl propanoate?
The InChIKey is FTCGICSIFQXBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-4-8(12)15-5-11-9(13)6(2)7(3)10(11)14/h4-5H2,1-3H3.
What are the key properties of (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl propanoate?
(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl propanoate has a molecular weight of 211.22 g/mol, XLogP of 0.60, 3 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 propanoate is sourced from PubChem (CID 59935462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).