3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile

C13H15BrN2O — CID 102957756

IUPAC3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile
SMILESCOC1CCCN(c2cc(Br)cc(C#N)c2)C1
InChIInChI=1S/C13H15BrN2O/c1-17-13-3-2-4-16(9-13)12-6-10(8-15)5-11(14)7-12/h5-7,13H,2-4,9H2,1H3
InChIKeyHGIISJJDLXWFPM-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.94
Rot. Bonds2

About 3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile

3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile (PubChem CID 102957756) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile
PubChem CID102957756
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile
SMILESCOC1CCCN(c2cc(Br)cc(C#N)c2)C1
InChIInChI=1S/C13H15BrN2O/c1-17-13-3-2-4-16(9-13)12-6-10(8-15)5-11(14)7-12/h5-7,13H,2-4,9H2,1H3
InChIKeyHGIISJJDLXWFPM-UHFFFAOYSA-N
XLogP2.94
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 102816721
3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid
CID 102970726
3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
CID 102819240
N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 102817208
3-methoxy-1-phenylpiperidine
CID 70382121
3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile
CID 175651497
3-methoxy-1-(4-methylphenyl)piperidine
CID 167437498
3-bromo-5-thiomorpholin-4-ylbenzonitrile
CID 102815217
3-bromo-5-(4-ethylpiperazin-1-yl)benzonitrile
CID 102815136
3-bromo-5-(2-methylazepan-1-yl)benzonitrile
CID 102816533
3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 102957806
3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile
CID 102816322

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile?
The IUPAC name of 3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile (CID 102957756) is 3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile is COC1CCCN(c2cc(Br)cc(C#N)c2)C1.
What is the InChIKey of 3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile?
The InChIKey is HGIISJJDLXWFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-17-13-3-2-4-16(9-13)12-6-10(8-15)5-11(14)7-12/h5-7,13H,2-4,9H2,1H3.
What are the key properties of 3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile?
3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile has a molecular weight of 295.18 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile is sourced from PubChem (CID 102957756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).