diethyl 2-(cyanomethyl)-2-pyrrol-1-ylpropanedioate

C13H16N2O4 — CID 67354035

IUPACdiethyl 2-(cyanomethyl)-2-pyrrol-1-ylpropanedioate
SMILESCCOC(=O)C(CC#N)(C(=O)OCC)n1cccc1
InChIInChI=1S/C13H16N2O4/c1-3-18-11(16)13(7-8-14,12(17)19-4-2)15-9-5-6-10-15/h5-6,9-10H,3-4,7H2,1-2H3
InChIKeyQBWSYRWBJWSXBS-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.22
Rot. Bonds6

About diethyl 2-(cyanomethyl)-2-pyrrol-1-ylpropanedioate

diethyl 2-(cyanomethyl)-2-pyrrol-1-ylpropanedioate (PubChem CID 67354035) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is diethyl 2-(cyanomethyl)-2-pyrrol-1-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(cyanomethyl)-2-pyrrol-1-ylpropanedioate
PubChem CID67354035
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namediethyl 2-(cyanomethyl)-2-pyrrol-1-ylpropanedioate
SMILESCCOC(=O)C(CC#N)(C(=O)OCC)n1cccc1
InChIInChI=1S/C13H16N2O4/c1-3-18-11(16)13(7-8-14,12(17)19-4-2)15-9-5-6-10-15/h5-6,9-10H,3-4,7H2,1-2H3
InChIKeyQBWSYRWBJWSXBS-UHFFFAOYSA-N
XLogP1.22
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 diethyl 2-(cyanomethyl)-2-pyrrol-1-ylpropanedioate?
The IUPAC name of diethyl 2-(cyanomethyl)-2-pyrrol-1-ylpropanedioate (CID 67354035) is diethyl 2-(cyanomethyl)-2-pyrrol-1-ylpropanedioate.
What is the SMILES notation for diethyl 2-(cyanomethyl)-2-pyrrol-1-ylpropanedioate?
The canonical SMILES for diethyl 2-(cyanomethyl)-2-pyrrol-1-ylpropanedioate is CCOC(=O)C(CC#N)(C(=O)OCC)n1cccc1.
What is the InChIKey of diethyl 2-(cyanomethyl)-2-pyrrol-1-ylpropanedioate?
The InChIKey is QBWSYRWBJWSXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-18-11(16)13(7-8-14,12(17)19-4-2)15-9-5-6-10-15/h5-6,9-10H,3-4,7H2,1-2H3.
What are the key properties of diethyl 2-(cyanomethyl)-2-pyrrol-1-ylpropanedioate?
diethyl 2-(cyanomethyl)-2-pyrrol-1-ylpropanedioate has a molecular weight of 264.28 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(cyanomethyl)-2-pyrrol-1-ylpropanedioate is sourced from PubChem (CID 67354035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).