5-formyl-1H-pyrrole-2-carbonitrile;methoxyethane

C9H12N2O2 — CID 143458702

IUPAC5-formyl-1H-pyrrole-2-carbonitrile;methoxyethane
SMILESCCOC.N#Cc1ccc(C=O)[nH]1
InChIInChI=1S/C6H4N2O.C3H8O/c7-3-5-1-2-6(4-9)8-5;1-3-4-2/h1-2,4,8H;3H2,1-2H3
InChIKeyXSAQNTMXMKQPCR-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.35
Rot. Bonds2

About 5-formyl-1H-pyrrole-2-carbonitrile;methoxyethane

5-formyl-1H-pyrrole-2-carbonitrile;methoxyethane (PubChem CID 143458702) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 5-formyl-1H-pyrrole-2-carbonitrile;methoxyethane.

Molecular Properties

Compound Name5-formyl-1H-pyrrole-2-carbonitrile;methoxyethane
PubChem CID143458702
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name5-formyl-1H-pyrrole-2-carbonitrile;methoxyethane
SMILESCCOC.N#Cc1ccc(C=O)[nH]1
InChIInChI=1S/C6H4N2O.C3H8O/c7-3-5-1-2-6(4-9)8-5;1-3-4-2/h1-2,4,8H;3H2,1-2H3
InChIKeyXSAQNTMXMKQPCR-UHFFFAOYSA-N
XLogP1.35
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-1H-pyrrole-2-carbonitrile;methoxyethane?
The IUPAC name of 5-formyl-1H-pyrrole-2-carbonitrile;methoxyethane (CID 143458702) is 5-formyl-1H-pyrrole-2-carbonitrile;methoxyethane.
What is the SMILES notation for 5-formyl-1H-pyrrole-2-carbonitrile;methoxyethane?
The canonical SMILES for 5-formyl-1H-pyrrole-2-carbonitrile;methoxyethane is CCOC.N#Cc1ccc(C=O)[nH]1.
What is the InChIKey of 5-formyl-1H-pyrrole-2-carbonitrile;methoxyethane?
The InChIKey is XSAQNTMXMKQPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O.C3H8O/c7-3-5-1-2-6(4-9)8-5;1-3-4-2/h1-2,4,8H;3H2,1-2H3.
What are the key properties of 5-formyl-1H-pyrrole-2-carbonitrile;methoxyethane?
5-formyl-1H-pyrrole-2-carbonitrile;methoxyethane has a molecular weight of 180.21 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-1H-pyrrole-2-carbonitrile;methoxyethane is sourced from PubChem (CID 143458702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).