dimethyl 2-pyrrol-1-ylpropanedioate

C9H11NO4 — CID 70505716

IUPACdimethyl 2-pyrrol-1-ylpropanedioate
SMILESCOC(=O)C(C(=O)OC)n1cccc1
InChIInChI=1S/C9H11NO4/c1-13-8(11)7(9(12)14-2)10-5-3-4-6-10/h3-7H,1-2H3
InChIKeyGXALHTLBSZBFPS-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.38
Rot. Bonds3

About dimethyl 2-pyrrol-1-ylpropanedioate

dimethyl 2-pyrrol-1-ylpropanedioate (PubChem CID 70505716) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is dimethyl 2-pyrrol-1-ylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-pyrrol-1-ylpropanedioate
PubChem CID70505716
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namedimethyl 2-pyrrol-1-ylpropanedioate
SMILESCOC(=O)C(C(=O)OC)n1cccc1
InChIInChI=1S/C9H11NO4/c1-13-8(11)7(9(12)14-2)10-5-3-4-6-10/h3-7H,1-2H3
InChIKeyGXALHTLBSZBFPS-UHFFFAOYSA-N
XLogP0.38
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-pyrrol-1-ylpropanedioate?
The IUPAC name of dimethyl 2-pyrrol-1-ylpropanedioate (CID 70505716) is dimethyl 2-pyrrol-1-ylpropanedioate.
What is the SMILES notation for dimethyl 2-pyrrol-1-ylpropanedioate?
The canonical SMILES for dimethyl 2-pyrrol-1-ylpropanedioate is COC(=O)C(C(=O)OC)n1cccc1.
What is the InChIKey of dimethyl 2-pyrrol-1-ylpropanedioate?
The InChIKey is GXALHTLBSZBFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-13-8(11)7(9(12)14-2)10-5-3-4-6-10/h3-7H,1-2H3.
What are the key properties of dimethyl 2-pyrrol-1-ylpropanedioate?
dimethyl 2-pyrrol-1-ylpropanedioate has a molecular weight of 197.19 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-pyrrol-1-ylpropanedioate is sourced from PubChem (CID 70505716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).