3-pyrrol-1-ylbenzonitrile

C11H8N2 — CID 2774256

IUPAC3-pyrrol-1-ylbenzonitrile
SMILESN#Cc1cccc(-n2cccc2)c1
InChIInChI=1S/C11H8N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H
InChIKeyXXKIAELSMMDZRB-UHFFFAOYSA-N
MW168.20 g/mol
LogP2.35
Rot. Bonds1

About 3-pyrrol-1-ylbenzonitrile

3-pyrrol-1-ylbenzonitrile (PubChem CID 2774256) has the molecular formula C11H8N2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-pyrrol-1-ylbenzonitrile.

Molecular Properties

Compound Name3-pyrrol-1-ylbenzonitrile
PubChem CID2774256
Molecular FormulaC11H8N2
Molecular Weight168.20 g/mol
Exact Mass168.07
IUPAC Name3-pyrrol-1-ylbenzonitrile
SMILESN#Cc1cccc(-n2cccc2)c1
InChIInChI=1S/C11H8N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H
InChIKeyXXKIAELSMMDZRB-UHFFFAOYSA-N
XLogP2.35
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrol-1-ylbenzonitrile?
The IUPAC name of 3-pyrrol-1-ylbenzonitrile (CID 2774256) is 3-pyrrol-1-ylbenzonitrile.
What is the SMILES notation for 3-pyrrol-1-ylbenzonitrile?
The canonical SMILES for 3-pyrrol-1-ylbenzonitrile is N#Cc1cccc(-n2cccc2)c1.
What is the InChIKey of 3-pyrrol-1-ylbenzonitrile?
The InChIKey is XXKIAELSMMDZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H.
What are the key properties of 3-pyrrol-1-ylbenzonitrile?
3-pyrrol-1-ylbenzonitrile has a molecular weight of 168.20 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrol-1-ylbenzonitrile is sourced from PubChem (CID 2774256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).