5-ethyl-4-formyl-1-(furan-2-ylmethyl)pyrrole-2-carbonitrile

C13H12N2O2 — CID 100588940

IUPAC5-ethyl-4-formyl-1-(furan-2-ylmethyl)pyrrole-2-carbonitrile
SMILESCCc1c(C=O)cc(C#N)n1Cc1ccco1
InChIInChI=1S/C13H12N2O2/c1-2-13-10(9-16)6-11(7-14)15(13)8-12-4-3-5-17-12/h3-6,9H,2,8H2,1H3
InChIKeyQAAUPBBQZDITPK-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.38
Rot. Bonds4

About 5-ethyl-4-formyl-1-(furan-2-ylmethyl)pyrrole-2-carbonitrile

5-ethyl-4-formyl-1-(furan-2-ylmethyl)pyrrole-2-carbonitrile (PubChem CID 100588940) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-ethyl-4-formyl-1-(furan-2-ylmethyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-ethyl-4-formyl-1-(furan-2-ylmethyl)pyrrole-2-carbonitrile
PubChem CID100588940
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name5-ethyl-4-formyl-1-(furan-2-ylmethyl)pyrrole-2-carbonitrile
SMILESCCc1c(C=O)cc(C#N)n1Cc1ccco1
InChIInChI=1S/C13H12N2O2/c1-2-13-10(9-16)6-11(7-14)15(13)8-12-4-3-5-17-12/h3-6,9H,2,8H2,1H3
InChIKeyQAAUPBBQZDITPK-UHFFFAOYSA-N
XLogP2.38
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7768025
4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7503229
1-(furan-2-ylmethyl)pyrrole-3-carbaldehyde
CID 20560360
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9132823
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 18267560
acetaldehyde;2-(chloromethyl)furan
CID 174376101
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(N-ethyl-3,5-dimethylanilino)acetamide
CID 55864072
5-[(3,4-dimethylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668319
1-(furan-2-ylmethyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 82113564
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7768040
5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide
CID 3848823

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-formyl-1-(furan-2-ylmethyl)pyrrole-2-carbonitrile?
The IUPAC name of 5-ethyl-4-formyl-1-(furan-2-ylmethyl)pyrrole-2-carbonitrile (CID 100588940) is 5-ethyl-4-formyl-1-(furan-2-ylmethyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 5-ethyl-4-formyl-1-(furan-2-ylmethyl)pyrrole-2-carbonitrile?
The canonical SMILES for 5-ethyl-4-formyl-1-(furan-2-ylmethyl)pyrrole-2-carbonitrile is CCc1c(C=O)cc(C#N)n1Cc1ccco1.
What is the InChIKey of 5-ethyl-4-formyl-1-(furan-2-ylmethyl)pyrrole-2-carbonitrile?
The InChIKey is QAAUPBBQZDITPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-13-10(9-16)6-11(7-14)15(13)8-12-4-3-5-17-12/h3-6,9H,2,8H2,1H3.
What are the key properties of 5-ethyl-4-formyl-1-(furan-2-ylmethyl)pyrrole-2-carbonitrile?
5-ethyl-4-formyl-1-(furan-2-ylmethyl)pyrrole-2-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-formyl-1-(furan-2-ylmethyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 100588940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).