3-[5-(ethoxymethylidene)pyrrol-3-yl]benzonitrile

C14H12N2O — CID 67672170

IUPAC3-[5-(ethoxymethylidene)pyrrol-3-yl]benzonitrile
SMILESCCOC=C1C=C(c2cccc(C#N)c2)C=N1
InChIInChI=1S/C14H12N2O/c1-2-17-10-14-7-13(9-16-14)12-5-3-4-11(6-12)8-15/h3-7,9-10H,2H2,1H3
InChIKeyGBFCBUZCGGRWHQ-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.90
Rot. Bonds3

About 3-[5-(ethoxymethylidene)pyrrol-3-yl]benzonitrile

3-[5-(ethoxymethylidene)pyrrol-3-yl]benzonitrile (PubChem CID 67672170) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-[5-(ethoxymethylidene)pyrrol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(ethoxymethylidene)pyrrol-3-yl]benzonitrile
PubChem CID67672170
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name3-[5-(ethoxymethylidene)pyrrol-3-yl]benzonitrile
SMILESCCOC=C1C=C(c2cccc(C#N)c2)C=N1
InChIInChI=1S/C14H12N2O/c1-2-17-10-14-7-13(9-16-14)12-5-3-4-11(6-12)8-15/h3-7,9-10H,2H2,1H3
InChIKeyGBFCBUZCGGRWHQ-UHFFFAOYSA-N
XLogP2.90
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(ethoxymethylidene)pyrrol-3-yl]benzonitrile?
The IUPAC name of 3-[5-(ethoxymethylidene)pyrrol-3-yl]benzonitrile (CID 67672170) is 3-[5-(ethoxymethylidene)pyrrol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(ethoxymethylidene)pyrrol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(ethoxymethylidene)pyrrol-3-yl]benzonitrile is CCOC=C1C=C(c2cccc(C#N)c2)C=N1.
What is the InChIKey of 3-[5-(ethoxymethylidene)pyrrol-3-yl]benzonitrile?
The InChIKey is GBFCBUZCGGRWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-2-17-10-14-7-13(9-16-14)12-5-3-4-11(6-12)8-15/h3-7,9-10H,2H2,1H3.
What are the key properties of 3-[5-(ethoxymethylidene)pyrrol-3-yl]benzonitrile?
3-[5-(ethoxymethylidene)pyrrol-3-yl]benzonitrile has a molecular weight of 224.26 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(ethoxymethylidene)pyrrol-3-yl]benzonitrile is sourced from PubChem (CID 67672170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).