2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile

C18H14BrN3 — CID 175999552

IUPAC2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile
SMILESN#CC1(C#N)C(c2ccccc2)CNC1c1cccc(Br)c1
InChIInChI=1S/C18H14BrN3/c19-15-8-4-7-14(9-15)17-18(11-20,12-21)16(10-22-17)13-5-2-1-3-6-13/h1-9,16-17,22H,10H2
InChIKeyMYNOUHHDZYNSJJ-UHFFFAOYSA-N
MW352.24 g/mol
LogP3.91
Rot. Bonds2

About 2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile

2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile (PubChem CID 175999552) has the molecular formula C18H14BrN3 and a molecular weight of 352.24 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile
PubChem CID175999552
Molecular FormulaC18H14BrN3
Molecular Weight352.24 g/mol
Exact Mass351.04
IUPAC Name2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile
SMILESN#CC1(C#N)C(c2ccccc2)CNC1c1cccc(Br)c1
InChIInChI=1S/C18H14BrN3/c19-15-8-4-7-14(9-15)17-18(11-20,12-21)16(10-22-17)13-5-2-1-3-6-13/h1-9,16-17,22H,10H2
InChIKeyMYNOUHHDZYNSJJ-UHFFFAOYSA-N
XLogP3.91
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile 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 2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile?
The IUPAC name of 2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile (CID 175999552) is 2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile.
What is the SMILES notation for 2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile?
The canonical SMILES for 2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile is N#CC1(C#N)C(c2ccccc2)CNC1c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile?
The InChIKey is MYNOUHHDZYNSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3/c19-15-8-4-7-14(9-15)17-18(11-20,12-21)16(10-22-17)13-5-2-1-3-6-13/h1-9,16-17,22H,10H2.
What are the key properties of 2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile?
2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile has a molecular weight of 352.24 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile is sourced from PubChem (CID 175999552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).