2-pyrrol-2-ylideneacetonitrile

C6H4N2 — CID 57084954

IUPAC2-pyrrol-2-ylideneacetonitrile
SMILESN#CC=C1C=CC=N1
InChIInChI=1S/C6H4N2/c7-4-3-6-2-1-5-8-6/h1-3,5H
InChIKeyKXSOIRWTVUHPMS-UHFFFAOYSA-N
MW104.11 g/mol
LogP1.03
Rot. Bonds

About 2-pyrrol-2-ylideneacetonitrile

2-pyrrol-2-ylideneacetonitrile (PubChem CID 57084954) has the molecular formula C6H4N2 and a molecular weight of 104.11 g/mol. Its IUPAC name is 2-pyrrol-2-ylideneacetonitrile.

Molecular Properties

Compound Name2-pyrrol-2-ylideneacetonitrile
PubChem CID57084954
Molecular FormulaC6H4N2
Molecular Weight104.11 g/mol
Exact Mass104.04
IUPAC Name2-pyrrol-2-ylideneacetonitrile
SMILESN#CC=C1C=CC=N1
InChIInChI=1S/C6H4N2/c7-4-3-6-2-1-5-8-6/h1-3,5H
InChIKeyKXSOIRWTVUHPMS-UHFFFAOYSA-N
XLogP1.03
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-2-ylideneacetonitrile?
The IUPAC name of 2-pyrrol-2-ylideneacetonitrile (CID 57084954) is 2-pyrrol-2-ylideneacetonitrile.
What is the SMILES notation for 2-pyrrol-2-ylideneacetonitrile?
The canonical SMILES for 2-pyrrol-2-ylideneacetonitrile is N#CC=C1C=CC=N1.
What is the InChIKey of 2-pyrrol-2-ylideneacetonitrile?
The InChIKey is KXSOIRWTVUHPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2/c7-4-3-6-2-1-5-8-6/h1-3,5H.
What are the key properties of 2-pyrrol-2-ylideneacetonitrile?
2-pyrrol-2-ylideneacetonitrile has a molecular weight of 104.11 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-2-ylideneacetonitrile is sourced from PubChem (CID 57084954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).