4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile

C14H16BrN3 — CID 114905705

IUPAC4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16BrN3/c15-11-2-1-10(8-16)14(7-11)18-6-5-12-3-4-13(9-18)17-12/h1-2,7,12-13,17H,3-6,9H2
InChIKeyOXVGUZXUFAVYRP-UHFFFAOYSA-N
MW306.21 g/mol
LogP2.65
Rot. Bonds1

About 4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile

4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile (PubChem CID 114905705) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
PubChem CID114905705
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16BrN3/c15-11-2-1-10(8-16)14(7-11)18-6-5-12-3-4-13(9-18)17-12/h1-2,7,12-13,17H,3-6,9H2
InChIKeyOXVGUZXUFAVYRP-UHFFFAOYSA-N
XLogP2.65
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-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-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
CID 112694717
4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 112694716
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile
CID 113284896
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile
CID 114901484
4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzamide
CID 114905706
3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
CID 102819240
4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile
CID 114902056
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 112694656
2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile
CID 114905514
4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996152
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
CID 104713980

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile?
The IUPAC name of 4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile (CID 114905705) is 4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile?
The canonical SMILES for 4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile is N#Cc1ccc(Br)cc1N1CCC2CCC(C1)N2.
What is the InChIKey of 4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile?
The InChIKey is OXVGUZXUFAVYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c15-11-2-1-10(8-16)14(7-11)18-6-5-12-3-4-13(9-18)17-12/h1-2,7,12-13,17H,3-6,9H2.
What are the key properties of 4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile?
4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile has a molecular weight of 306.21 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile is sourced from PubChem (CID 114905705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).