ethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate

C8H10N2O2 — CID 11286667

IUPACethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1CCN=C1C#N
InChIInChI=1S/C8H10N2O2/c1-2-12-8(11)6-3-4-10-7(6)5-9/h6H,2-4H2,1H3
InChIKeyVAQLBRTXMUUKMD-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.53
Rot. Bonds2

About ethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate

ethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate (PubChem CID 11286667) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is ethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate
PubChem CID11286667
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Nameethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1CCN=C1C#N
InChIInChI=1S/C8H10N2O2/c1-2-12-8(11)6-3-4-10-7(6)5-9/h6H,2-4H2,1H3
InChIKeyVAQLBRTXMUUKMD-UHFFFAOYSA-N
XLogP0.53
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate
CID 78488886
Ethyl 2-cyano-3-methyliminobutanoate
CID 57021844
Ethyl 2-cyano-3-(2-methylpropylimino)butanoate
CID 57218120
3-(4-methyl-5-oxo-2H-1,3-oxazol-2-yl)pentanenitrile
CID 118084893
ethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate
CID 7481540

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate (CID 11286667) is ethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate is CCOC(=O)C1CCN=C1C#N.
What is the InChIKey of ethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate?
The InChIKey is VAQLBRTXMUUKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-2-12-8(11)6-3-4-10-7(6)5-9/h6H,2-4H2,1H3.
What are the key properties of ethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate?
ethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate has a molecular weight of 166.18 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 11286667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).