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

C6H6N2 — CID 23138077

IUPAC2-(1H-pyrrol-3-yl)acetonitrile
SMILESN#CCc1cc[nH]c1
InChIInChI=1S/C6H6N2/c7-3-1-6-2-4-8-5-6/h2,4-5,8H,1H2
InChIKeyOMLJCGFPGZAJQB-UHFFFAOYSA-N
MW106.13 g/mol
LogP1.08
Rot. Bonds1

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

2-(1H-pyrrol-3-yl)acetonitrile (PubChem CID 23138077) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is 2-(1H-pyrrol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1H-pyrrol-3-yl)acetonitrile
PubChem CID23138077
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Name2-(1H-pyrrol-3-yl)acetonitrile
SMILESN#CCc1cc[nH]c1
InChIInChI=1S/C6H6N2/c7-3-1-6-2-4-8-5-6/h2,4-5,8H,1H2
InChIKeyOMLJCGFPGZAJQB-UHFFFAOYSA-N
XLogP1.08
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.13
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrol-3-yl)acetonitrile?
The IUPAC name of 2-(1H-pyrrol-3-yl)acetonitrile (CID 23138077) is 2-(1H-pyrrol-3-yl)acetonitrile.
What is the SMILES notation for 2-(1H-pyrrol-3-yl)acetonitrile?
The canonical SMILES for 2-(1H-pyrrol-3-yl)acetonitrile is N#CCc1cc[nH]c1.
What is the InChIKey of 2-(1H-pyrrol-3-yl)acetonitrile?
The InChIKey is OMLJCGFPGZAJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2/c7-3-1-6-2-4-8-5-6/h2,4-5,8H,1H2.
What are the key properties of 2-(1H-pyrrol-3-yl)acetonitrile?
2-(1H-pyrrol-3-yl)acetonitrile has a molecular weight of 106.13 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-3-yl)acetonitrile is sourced from PubChem (CID 23138077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).