ethyl 2-cyano-4-pyrrol-1-ylbutanoate

C11H14N2O2 — CID 10130470

IUPACethyl 2-cyano-4-pyrrol-1-ylbutanoate
SMILESCCOC(=O)C(C#N)CCn1cccc1
InChIInChI=1S/C11H14N2O2/c1-2-15-11(14)10(9-12)5-8-13-6-3-4-7-13/h3-4,6-7,10H,2,5,8H2,1H3
InChIKeyQWBUYSZJKHKDPL-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.58
Rot. Bonds5

About ethyl 2-cyano-4-pyrrol-1-ylbutanoate

ethyl 2-cyano-4-pyrrol-1-ylbutanoate (PubChem CID 10130470) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 2-cyano-4-pyrrol-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-pyrrol-1-ylbutanoate
PubChem CID10130470
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Nameethyl 2-cyano-4-pyrrol-1-ylbutanoate
SMILESCCOC(=O)C(C#N)CCn1cccc1
InChIInChI=1S/C11H14N2O2/c1-2-15-11(14)10(9-12)5-8-13-6-3-4-7-13/h3-4,6-7,10H,2,5,8H2,1H3
InChIKeyQWBUYSZJKHKDPL-UHFFFAOYSA-N
XLogP1.58
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-pyrrol-1-ylbutanoate?
The IUPAC name of ethyl 2-cyano-4-pyrrol-1-ylbutanoate (CID 10130470) is ethyl 2-cyano-4-pyrrol-1-ylbutanoate.
What is the SMILES notation for ethyl 2-cyano-4-pyrrol-1-ylbutanoate?
The canonical SMILES for ethyl 2-cyano-4-pyrrol-1-ylbutanoate is CCOC(=O)C(C#N)CCn1cccc1.
What is the InChIKey of ethyl 2-cyano-4-pyrrol-1-ylbutanoate?
The InChIKey is QWBUYSZJKHKDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-2-15-11(14)10(9-12)5-8-13-6-3-4-7-13/h3-4,6-7,10H,2,5,8H2,1H3.
What are the key properties of ethyl 2-cyano-4-pyrrol-1-ylbutanoate?
ethyl 2-cyano-4-pyrrol-1-ylbutanoate has a molecular weight of 206.24 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-pyrrol-1-ylbutanoate is sourced from PubChem (CID 10130470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).