3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile

C12H12N2 — CID 79686863

IUPAC3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1N1CC=CC1
InChIInChI=1S/C12H12N2/c1-10-4-5-11(9-13)8-12(10)14-6-2-3-7-14/h2-5,8H,6-7H2,1H3
InChIKeyNTTNNTREZIHNCC-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.24
Rot. Bonds1

About 3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile

3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile (PubChem CID 79686863) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile
PubChem CID79686863
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1N1CC=CC1
InChIInChI=1S/C12H12N2/c1-10-4-5-11(9-13)8-12(10)14-6-2-3-7-14/h2-5,8H,6-7H2,1H3
InChIKeyNTTNNTREZIHNCC-UHFFFAOYSA-N
XLogP2.24
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile?
The IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile (CID 79686863) is 3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile?
The canonical SMILES for 3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1N1CC=CC1.
What is the InChIKey of 3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile?
The InChIKey is NTTNNTREZIHNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-10-4-5-11(9-13)8-12(10)14-6-2-3-7-14/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile?
3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile has a molecular weight of 184.24 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile is sourced from PubChem (CID 79686863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).