ethyl 3H-pyrrole-4-carboxylate

C7H9NO2 — CID 124517606

IUPACethyl 3H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=CN=CC1
InChIInChI=1S/C7H9NO2/c1-2-10-7(9)6-3-4-8-5-6/h4-5H,2-3H2,1H3
InChIKeyQYPWURCEFWCUOV-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.91
Rot. Bonds2

About ethyl 3H-pyrrole-4-carboxylate

ethyl 3H-pyrrole-4-carboxylate (PubChem CID 124517606) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is ethyl 3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3H-pyrrole-4-carboxylate
PubChem CID124517606
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Nameethyl 3H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=CN=CC1
InChIInChI=1S/C7H9NO2/c1-2-10-7(9)6-3-4-8-5-6/h4-5H,2-3H2,1H3
InChIKeyQYPWURCEFWCUOV-UHFFFAOYSA-N
XLogP0.91
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 3H-pyrrole-4-carboxylate (CID 124517606) is ethyl 3H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 3H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 3H-pyrrole-4-carboxylate is CCOC(=O)C1=CN=CC1.
What is the InChIKey of ethyl 3H-pyrrole-4-carboxylate?
The InChIKey is QYPWURCEFWCUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-2-10-7(9)6-3-4-8-5-6/h4-5H,2-3H2,1H3.
What are the key properties of ethyl 3H-pyrrole-4-carboxylate?
ethyl 3H-pyrrole-4-carboxylate has a molecular weight of 139.15 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3H-pyrrole-4-carboxylate is sourced from PubChem (CID 124517606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).