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

C9H11NO4 — CID 60703330

IUPACmethyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
SMILESCOC(=O)CCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C9H11NO4/c1-6-5-7(11)10(9(6)13)4-3-8(12)14-2/h5H,3-4H2,1-2H3
InChIKeyVAGLMQVVJKMSOO-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.14
Rot. Bonds3

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

methyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 60703330) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
PubChem CID60703330
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namemethyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
SMILESCOC(=O)CCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C9H11NO4/c1-6-5-7(11)10(9(6)13)4-3-8(12)14-2/h5H,3-4H2,1-2H3
InChIKeyVAGLMQVVJKMSOO-UHFFFAOYSA-N
XLogP-0.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of methyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate (CID 60703330) is methyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for methyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate is COC(=O)CCN1C(=O)C=C(C)C1=O.
What is the InChIKey of methyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is VAGLMQVVJKMSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-6-5-7(11)10(9(6)13)4-3-8(12)14-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate?
methyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 197.19 g/mol, XLogP of -0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 60703330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).