2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile

C11H11BrN2 — CID 130644804

IUPAC2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile
SMILESN#Cc1cccc([C@@H]2CCCN2)c1Br
InChIInChI=1S/C11H11BrN2/c12-11-8(7-13)3-1-4-9(11)10-5-2-6-14-10/h1,3-4,10,14H,2,5-6H2/t10-/m0/s1
InChIKeyKEGQVJDXHVAIBA-JTQLQIEISA-N
MW251.13 g/mol
LogP2.75
Rot. Bonds1

About 2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile

2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile (PubChem CID 130644804) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile
PubChem CID130644804
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile
SMILESN#Cc1cccc([C@@H]2CCCN2)c1Br
InChIInChI=1S/C11H11BrN2/c12-11-8(7-13)3-1-4-9(11)10-5-2-6-14-10/h1,3-4,10,14H,2,5-6H2/t10-/m0/s1
InChIKeyKEGQVJDXHVAIBA-JTQLQIEISA-N
XLogP2.75
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile 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-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile?
The IUPAC name of 2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile (CID 130644804) is 2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile.
What is the SMILES notation for 2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile?
The canonical SMILES for 2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile is N#Cc1cccc([C@@H]2CCCN2)c1Br.
What is the InChIKey of 2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile?
The InChIKey is KEGQVJDXHVAIBA-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11BrN2/c12-11-8(7-13)3-1-4-9(11)10-5-2-6-14-10/h1,3-4,10,14H,2,5-6H2/t10-/m0/s1.
What are the key properties of 2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile?
2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile has a molecular weight of 251.13 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile is sourced from PubChem (CID 130644804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).