4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile

C15H15BrN2O — CID 107801525

IUPAC4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile
SMILESN#Cc1ccc(Br)cc1N1C2CCCC1CC(=O)C2
InChIInChI=1S/C15H15BrN2O/c16-11-5-4-10(9-17)15(6-11)18-12-2-1-3-13(18)8-14(19)7-12/h4-6,12-13H,1-3,7-8H2
InChIKeySOFQZUKADDXFAP-UHFFFAOYSA-N
MW319.20 g/mol
LogP3.41
Rot. Bonds1

About 4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile

4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile (PubChem CID 107801525) has the molecular formula C15H15BrN2O and a molecular weight of 319.20 g/mol. Its IUPAC name is 4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile
PubChem CID107801525
Molecular FormulaC15H15BrN2O
Molecular Weight319.20 g/mol
Exact Mass318.04
IUPAC Name4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile
SMILESN#Cc1ccc(Br)cc1N1C2CCCC1CC(=O)C2
InChIInChI=1S/C15H15BrN2O/c16-11-5-4-10(9-17)15(6-11)18-12-2-1-3-13(18)8-14(19)7-12/h4-6,12-13H,1-3,7-8H2
InChIKeySOFQZUKADDXFAP-UHFFFAOYSA-N
XLogP3.41
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
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2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile
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1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
CID 114901547
2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile
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CID 112694716
4-bromo-2-(2,5-dioxoimidazolidin-1-yl)benzonitrile
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8-[4-bromo-2-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-one
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile?
The IUPAC name of 4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile (CID 107801525) is 4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile?
The canonical SMILES for 4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile is N#Cc1ccc(Br)cc1N1C2CCCC1CC(=O)C2.
What is the InChIKey of 4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile?
The InChIKey is SOFQZUKADDXFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O/c16-11-5-4-10(9-17)15(6-11)18-12-2-1-3-13(18)8-14(19)7-12/h4-6,12-13H,1-3,7-8H2.
What are the key properties of 4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile?
4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile has a molecular weight of 319.20 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile is sourced from PubChem (CID 107801525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).