diethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate

C14H18N2O4 — CID 67228752

IUPACdiethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)n(CCCC#N)c1
InChIInChI=1S/C14H18N2O4/c1-3-19-13(17)11-9-12(14(18)20-4-2)16(10-11)8-6-5-7-15/h9-10H,3-6,8H2,1-2H3
InChIKeyWIUKSWNGLDMTHT-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.15
Rot. Bonds7

About diethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate

diethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate (PubChem CID 67228752) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is diethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate
PubChem CID67228752
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namediethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)n(CCCC#N)c1
InChIInChI=1S/C14H18N2O4/c1-3-19-13(17)11-9-12(14(18)20-4-2)16(10-11)8-6-5-7-15/h9-10H,3-6,8H2,1-2H3
InChIKeyWIUKSWNGLDMTHT-UHFFFAOYSA-N
XLogP2.15
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate
CID 121223294
ethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate
CID 135044670
ethyl 5-acetyloxy-1-ethylpyrrole-3-carboxylate
CID 121224080
ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 71756324
ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate
CID 82531263
ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 114611653
ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate
CID 105421735
4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate
CID 71974891
ethyl 1-ethyl-4-iodopyrrole-2-carboxylate
CID 68698718
ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932
ethyl 3-(2-cyanoethyl)-5-methoxybenzoate
CID 134641956

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate (CID 67228752) is diethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)n(CCCC#N)c1.
What is the InChIKey of diethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate?
The InChIKey is WIUKSWNGLDMTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-19-13(17)11-9-12(14(18)20-4-2)16(10-11)8-6-5-7-15/h9-10H,3-6,8H2,1-2H3.
What are the key properties of diethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate?
diethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate has a molecular weight of 278.31 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 67228752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).