2-(2,5-dihydropyrrol-1-yl)benzonitrile

C11H10N2 — CID 55265767

IUPAC2-(2,5-dihydropyrrol-1-yl)benzonitrile
SMILESN#Cc1ccccc1N1CC=CC1
InChIInChI=1S/C11H10N2/c12-9-10-5-1-2-6-11(10)13-7-3-4-8-13/h1-6H,7-8H2
InChIKeyYGSDQZRFOJLKIS-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.93
Rot. Bonds1

About 2-(2,5-dihydropyrrol-1-yl)benzonitrile

2-(2,5-dihydropyrrol-1-yl)benzonitrile (PubChem CID 55265767) has the molecular formula C11H10N2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(2,5-dihydropyrrol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(2,5-dihydropyrrol-1-yl)benzonitrile
PubChem CID55265767
Molecular FormulaC11H10N2
Molecular Weight170.21 g/mol
Exact Mass170.08
IUPAC Name2-(2,5-dihydropyrrol-1-yl)benzonitrile
SMILESN#Cc1ccccc1N1CC=CC1
InChIInChI=1S/C11H10N2/c12-9-10-5-1-2-6-11(10)13-7-3-4-8-13/h1-6H,7-8H2
InChIKeyYGSDQZRFOJLKIS-UHFFFAOYSA-N
XLogP1.93
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydropyrrol-1-yl)benzonitrile?
The IUPAC name of 2-(2,5-dihydropyrrol-1-yl)benzonitrile (CID 55265767) is 2-(2,5-dihydropyrrol-1-yl)benzonitrile.
What is the SMILES notation for 2-(2,5-dihydropyrrol-1-yl)benzonitrile?
The canonical SMILES for 2-(2,5-dihydropyrrol-1-yl)benzonitrile is N#Cc1ccccc1N1CC=CC1.
What is the InChIKey of 2-(2,5-dihydropyrrol-1-yl)benzonitrile?
The InChIKey is YGSDQZRFOJLKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2/c12-9-10-5-1-2-6-11(10)13-7-3-4-8-13/h1-6H,7-8H2.
What are the key properties of 2-(2,5-dihydropyrrol-1-yl)benzonitrile?
2-(2,5-dihydropyrrol-1-yl)benzonitrile has a molecular weight of 170.21 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydropyrrol-1-yl)benzonitrile is sourced from PubChem (CID 55265767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).