3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile

C15H18BrN3O — CID 82713075

IUPAC3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC(N3CCOCC3)C2)c(Br)c1
InChIInChI=1S/C15H18BrN3O/c16-14-9-12(10-17)1-2-15(14)19-4-3-13(11-19)18-5-7-20-8-6-18/h1-2,9,13H,3-8,11H2
InChIKeyQEMOKCIDJNCCBS-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.23
Rot. Bonds2

About 3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile

3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile (PubChem CID 82713075) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile
PubChem CID82713075
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC(N3CCOCC3)C2)c(Br)c1
InChIInChI=1S/C15H18BrN3O/c16-14-9-12(10-17)1-2-15(14)19-4-3-13(11-19)18-5-7-20-8-6-18/h1-2,9,13H,3-8,11H2
InChIKeyQEMOKCIDJNCCBS-UHFFFAOYSA-N
XLogP2.23
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-bromo-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
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1-[3-chloro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylmethanamine
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3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile
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3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
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3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile (CID 82713075) is 3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile is N#Cc1ccc(N2CCC(N3CCOCC3)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile?
The InChIKey is QEMOKCIDJNCCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c16-14-9-12(10-17)1-2-15(14)19-4-3-13(11-19)18-5-7-20-8-6-18/h1-2,9,13H,3-8,11H2.
What are the key properties of 3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile?
3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile has a molecular weight of 336.23 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 82713075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).