(2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile

C14H11BrN2O — CID 139148637

IUPAC(2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile
SMILESN#C[C@@H](CC(=O)n1cccc1)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrN2O/c15-13-5-3-11(4-6-13)12(10-16)9-14(18)17-7-1-2-8-17/h1-8,12H,9H2/t12-/m1/s1
InChIKeyCSIULJZFIPGUOA-GFCCVEGCSA-N
MW303.16 g/mol
LogP3.59
Rot. Bonds3

About (2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile

(2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile (PubChem CID 139148637) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile
PubChem CID139148637
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name(2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile
SMILESN#C[C@@H](CC(=O)n1cccc1)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrN2O/c15-13-5-3-11(4-6-13)12(10-16)9-14(18)17-7-1-2-8-17/h1-8,12H,9H2/t12-/m1/s1
InChIKeyCSIULJZFIPGUOA-GFCCVEGCSA-N
XLogP3.59
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile 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 (2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile?
The IUPAC name of (2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile (CID 139148637) is (2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile?
The canonical SMILES for (2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile is N#C[C@@H](CC(=O)n1cccc1)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile?
The InChIKey is CSIULJZFIPGUOA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H11BrN2O/c15-13-5-3-11(4-6-13)12(10-16)9-14(18)17-7-1-2-8-17/h1-8,12H,9H2/t12-/m1/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile?
(2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile has a molecular weight of 303.16 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-4-oxo-4-pyrrol-1-ylbutanenitrile is sourced from PubChem (CID 139148637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).