2-(3-formyl-1H-pyrrol-2-yl)acetonitrile

C7H6N2O — CID 55300136

IUPAC2-(3-formyl-1H-pyrrol-2-yl)acetonitrile
SMILESN#CCc1[nH]ccc1C=O
InChIInChI=1S/C7H6N2O/c8-3-1-7-6(5-10)2-4-9-7/h2,4-5,9H,1H2
InChIKeySEDVIPUZOUNTTA-UHFFFAOYSA-N
MW134.14 g/mol
LogP0.89
Rot. Bonds2

About 2-(3-formyl-1H-pyrrol-2-yl)acetonitrile

2-(3-formyl-1H-pyrrol-2-yl)acetonitrile (PubChem CID 55300136) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 2-(3-formyl-1H-pyrrol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-formyl-1H-pyrrol-2-yl)acetonitrile
PubChem CID55300136
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name2-(3-formyl-1H-pyrrol-2-yl)acetonitrile
SMILESN#CCc1[nH]ccc1C=O
InChIInChI=1S/C7H6N2O/c8-3-1-7-6(5-10)2-4-9-7/h2,4-5,9H,1H2
InChIKeySEDVIPUZOUNTTA-UHFFFAOYSA-N
XLogP0.89
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-formyl-1H-pyrrol-2-yl)acetonitrile?
The IUPAC name of 2-(3-formyl-1H-pyrrol-2-yl)acetonitrile (CID 55300136) is 2-(3-formyl-1H-pyrrol-2-yl)acetonitrile.
What is the SMILES notation for 2-(3-formyl-1H-pyrrol-2-yl)acetonitrile?
The canonical SMILES for 2-(3-formyl-1H-pyrrol-2-yl)acetonitrile is N#CCc1[nH]ccc1C=O.
What is the InChIKey of 2-(3-formyl-1H-pyrrol-2-yl)acetonitrile?
The InChIKey is SEDVIPUZOUNTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O/c8-3-1-7-6(5-10)2-4-9-7/h2,4-5,9H,1H2.
What are the key properties of 2-(3-formyl-1H-pyrrol-2-yl)acetonitrile?
2-(3-formyl-1H-pyrrol-2-yl)acetonitrile has a molecular weight of 134.14 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formyl-1H-pyrrol-2-yl)acetonitrile is sourced from PubChem (CID 55300136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).