2-(3H-pyrrol-5-yl)acetonitrile

C6H6N2 — CID 23562964

IUPAC2-(3H-pyrrol-5-yl)acetonitrile
SMILESN#CCC1=CCC=N1
InChIInChI=1S/C6H6N2/c7-4-3-6-2-1-5-8-6/h2,5H,1,3H2
InChIKeyOEPUIRUHAFEEJL-UHFFFAOYSA-N
MW106.13 g/mol
LogP1.26
Rot. Bonds1

About 2-(3H-pyrrol-5-yl)acetonitrile

2-(3H-pyrrol-5-yl)acetonitrile (PubChem CID 23562964) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is 2-(3H-pyrrol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(3H-pyrrol-5-yl)acetonitrile
PubChem CID23562964
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Name2-(3H-pyrrol-5-yl)acetonitrile
SMILESN#CCC1=CCC=N1
InChIInChI=1S/C6H6N2/c7-4-3-6-2-1-5-8-6/h2,5H,1,3H2
InChIKeyOEPUIRUHAFEEJL-UHFFFAOYSA-N
XLogP1.26
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.13
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-pyrrol-5-yl)acetonitrile?
The IUPAC name of 2-(3H-pyrrol-5-yl)acetonitrile (CID 23562964) is 2-(3H-pyrrol-5-yl)acetonitrile.
What is the SMILES notation for 2-(3H-pyrrol-5-yl)acetonitrile?
The canonical SMILES for 2-(3H-pyrrol-5-yl)acetonitrile is N#CCC1=CCC=N1.
What is the InChIKey of 2-(3H-pyrrol-5-yl)acetonitrile?
The InChIKey is OEPUIRUHAFEEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2/c7-4-3-6-2-1-5-8-6/h2,5H,1,3H2.
What are the key properties of 2-(3H-pyrrol-5-yl)acetonitrile?
2-(3H-pyrrol-5-yl)acetonitrile has a molecular weight of 106.13 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-pyrrol-5-yl)acetonitrile is sourced from PubChem (CID 23562964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).