ethyl 4-cyano-1H-pyrrole-2-carboxylate

C8H8N2O2 — CID 53403212

IUPACethyl 4-cyano-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C#N)c[nH]1
InChIInChI=1S/C8H8N2O2/c1-2-12-8(11)7-3-6(4-9)5-10-7/h3,5,10H,2H2,1H3
InChIKeyCCQIGAVVCHRTER-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.06
Rot. Bonds2

About ethyl 4-cyano-1H-pyrrole-2-carboxylate

ethyl 4-cyano-1H-pyrrole-2-carboxylate (PubChem CID 53403212) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is ethyl 4-cyano-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-1H-pyrrole-2-carboxylate
PubChem CID53403212
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Nameethyl 4-cyano-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C#N)c[nH]1
InChIInChI=1S/C8H8N2O2/c1-2-12-8(11)7-3-6(4-9)5-10-7/h3,5,10H,2H2,1H3
InChIKeyCCQIGAVVCHRTER-UHFFFAOYSA-N
XLogP1.06
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-1H-pyrrole-2-carboxylate (CID 53403212) is ethyl 4-cyano-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(C#N)c[nH]1.
What is the InChIKey of ethyl 4-cyano-1H-pyrrole-2-carboxylate?
The InChIKey is CCQIGAVVCHRTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-2-12-8(11)7-3-6(4-9)5-10-7/h3,5,10H,2H2,1H3.
What are the key properties of ethyl 4-cyano-1H-pyrrole-2-carboxylate?
ethyl 4-cyano-1H-pyrrole-2-carboxylate has a molecular weight of 164.16 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53403212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).