2-bromo-5-(2,6-dioxopiperidin-3-yl)benzonitrile

C12H9BrN2O2 — CID 171540913

IUPAC2-bromo-5-(2,6-dioxopiperidin-3-yl)benzonitrile
SMILESN#Cc1cc(C2CCC(=O)NC2=O)ccc1Br
InChIInChI=1S/C12H9BrN2O2/c13-10-3-1-7(5-8(10)6-14)9-2-4-11(16)15-12(9)17/h1,3,5,9H,2,4H2,(H,15,16,17)
InChIKeyJHVZZGCRPUCVRE-UHFFFAOYSA-N
MW293.12 g/mol
LogP1.84
Rot. Bonds1

About 2-bromo-5-(2,6-dioxopiperidin-3-yl)benzonitrile

2-bromo-5-(2,6-dioxopiperidin-3-yl)benzonitrile (PubChem CID 171540913) has the molecular formula C12H9BrN2O2 and a molecular weight of 293.12 g/mol. Its IUPAC name is 2-bromo-5-(2,6-dioxopiperidin-3-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-5-(2,6-dioxopiperidin-3-yl)benzonitrile
PubChem CID171540913
Molecular FormulaC12H9BrN2O2
Molecular Weight293.12 g/mol
Exact Mass291.98
IUPAC Name2-bromo-5-(2,6-dioxopiperidin-3-yl)benzonitrile
SMILESN#Cc1cc(C2CCC(=O)NC2=O)ccc1Br
InChIInChI=1S/C12H9BrN2O2/c13-10-3-1-7(5-8(10)6-14)9-2-4-11(16)15-12(9)17/h1,3,5,9H,2,4H2,(H,15,16,17)
InChIKeyJHVZZGCRPUCVRE-UHFFFAOYSA-N
XLogP1.84
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-5-(2,6-dioxopiperidin-3-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

Related Compounds

2-tert-butyl-5-(2,6-dioxopiperidin-3-yl)benzonitrile
CID 174179956
(3S)-3-(4-methylphenyl)piperidine-2,6-dione
CID 94766924
3-(4-aminophenyl)piperidine-2,6-dione;ethane
CID 177052461
CID 177052361
CID 177052361
3-[4-(3-oxocyclopentyl)phenyl]piperidine-2,6-dione
CID 166947876
3-[3-fluoro-4-(hydroxymethyl)phenyl]piperidine-2,6-dione
CID 167463182
actinium;ethane;3-phenylpiperidine-2,6-dione
CID 176713494
2-(2,6-dioxopiperidin-3-yl)sulfanylbenzonitrile
CID 142623514
3-(5-methyl-3-pyridinyl)piperidine-2,6-dione
CID 167474889
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]piperidine-2,6-dione
CID 170952357
3-(4-fluoro-3-piperazin-1-ylphenyl)piperidine-2,6-dione
CID 177028079
3-(6-amino-3-pyridinyl)piperidine-2,6-dione;hydrochloride
CID 166552755

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2,6-dioxopiperidin-3-yl)benzonitrile?
The IUPAC name of 2-bromo-5-(2,6-dioxopiperidin-3-yl)benzonitrile (CID 171540913) is 2-bromo-5-(2,6-dioxopiperidin-3-yl)benzonitrile.
What is the SMILES notation for 2-bromo-5-(2,6-dioxopiperidin-3-yl)benzonitrile?
The canonical SMILES for 2-bromo-5-(2,6-dioxopiperidin-3-yl)benzonitrile is N#Cc1cc(C2CCC(=O)NC2=O)ccc1Br.
What is the InChIKey of 2-bromo-5-(2,6-dioxopiperidin-3-yl)benzonitrile?
The InChIKey is JHVZZGCRPUCVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2/c13-10-3-1-7(5-8(10)6-14)9-2-4-11(16)15-12(9)17/h1,3,5,9H,2,4H2,(H,15,16,17).
What are the key properties of 2-bromo-5-(2,6-dioxopiperidin-3-yl)benzonitrile?
2-bromo-5-(2,6-dioxopiperidin-3-yl)benzonitrile has a molecular weight of 293.12 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,6-dioxopiperidin-3-yl)benzonitrile is sourced from PubChem (CID 171540913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).