ethyl 4-[2-(2-cyanoethyl)pyrrol-1-yl]pentanoate

C14H20N2O2 — CID 135066557

IUPACethyl 4-[2-(2-cyanoethyl)pyrrol-1-yl]pentanoate
SMILESCCOC(=O)CCC(C)n1cccc1CCC#N
InChIInChI=1S/C14H20N2O2/c1-3-18-14(17)9-8-12(2)16-11-5-7-13(16)6-4-10-15/h5,7,11-12H,3-4,6,8-9H2,1-2H3
InChIKeyDLFVFXMELNVSRW-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.85
Rot. Bonds7

About ethyl 4-[2-(2-cyanoethyl)pyrrol-1-yl]pentanoate

ethyl 4-[2-(2-cyanoethyl)pyrrol-1-yl]pentanoate (PubChem CID 135066557) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl 4-[2-(2-cyanoethyl)pyrrol-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-cyanoethyl)pyrrol-1-yl]pentanoate
PubChem CID135066557
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl 4-[2-(2-cyanoethyl)pyrrol-1-yl]pentanoate
SMILESCCOC(=O)CCC(C)n1cccc1CCC#N
InChIInChI=1S/C14H20N2O2/c1-3-18-14(17)9-8-12(2)16-11-5-7-13(16)6-4-10-15/h5,7,11-12H,3-4,6,8-9H2,1-2H3
InChIKeyDLFVFXMELNVSRW-UHFFFAOYSA-N
XLogP2.85
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-cyanoethyl)pyrrol-1-yl]pentanoate?
The IUPAC name of ethyl 4-[2-(2-cyanoethyl)pyrrol-1-yl]pentanoate (CID 135066557) is ethyl 4-[2-(2-cyanoethyl)pyrrol-1-yl]pentanoate.
What is the SMILES notation for ethyl 4-[2-(2-cyanoethyl)pyrrol-1-yl]pentanoate?
The canonical SMILES for ethyl 4-[2-(2-cyanoethyl)pyrrol-1-yl]pentanoate is CCOC(=O)CCC(C)n1cccc1CCC#N.
What is the InChIKey of ethyl 4-[2-(2-cyanoethyl)pyrrol-1-yl]pentanoate?
The InChIKey is DLFVFXMELNVSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-18-14(17)9-8-12(2)16-11-5-7-13(16)6-4-10-15/h5,7,11-12H,3-4,6,8-9H2,1-2H3.
What are the key properties of ethyl 4-[2-(2-cyanoethyl)pyrrol-1-yl]pentanoate?
ethyl 4-[2-(2-cyanoethyl)pyrrol-1-yl]pentanoate has a molecular weight of 248.33 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-cyanoethyl)pyrrol-1-yl]pentanoate is sourced from PubChem (CID 135066557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).