3-bromo-2-piperidin-1-ylbenzonitrile

C12H13BrN2 — CID 171316325

IUPAC3-bromo-2-piperidin-1-ylbenzonitrile
SMILESN#Cc1cccc(Br)c1N1CCCCC1
InChIInChI=1S/C12H13BrN2/c13-11-6-4-5-10(9-14)12(11)15-7-2-1-3-8-15/h4-6H,1-3,7-8H2
InChIKeyVMABCSYENDEPSL-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.31
Rot. Bonds1

About 3-bromo-2-piperidin-1-ylbenzonitrile

3-bromo-2-piperidin-1-ylbenzonitrile (PubChem CID 171316325) has the molecular formula C12H13BrN2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 3-bromo-2-piperidin-1-ylbenzonitrile.

Molecular Properties

Compound Name3-bromo-2-piperidin-1-ylbenzonitrile
PubChem CID171316325
Molecular FormulaC12H13BrN2
Molecular Weight265.15 g/mol
Exact Mass264.03
IUPAC Name3-bromo-2-piperidin-1-ylbenzonitrile
SMILESN#Cc1cccc(Br)c1N1CCCCC1
InChIInChI=1S/C12H13BrN2/c13-11-6-4-5-10(9-14)12(11)15-7-2-1-3-8-15/h4-6H,1-3,7-8H2
InChIKeyVMABCSYENDEPSL-UHFFFAOYSA-N
XLogP3.31
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile
CID 23079959
1-(2-bromo-6-cyanophenyl)piperidine-4-carbohydrazide
CID 169246758
3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile
CID 168511966
ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate
CID 171316300
2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-bromobenzonitrile
CID 169246680
3-(azepan-1-yl)-2-isocyanobenzonitrile
CID 123514426
2-methyl-3-pyrrolidin-1-ylbenzonitrile
CID 90003255
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
3-bromo-2-(triazol-1-yl)benzonitrile
CID 84706827
2-[4-(4-hydroxyphenyl)piperazin-1-yl]benzene-1,3-dicarbonitrile
CID 133498279
4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile
CID 168515310
3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 166605263

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-piperidin-1-ylbenzonitrile?
The IUPAC name of 3-bromo-2-piperidin-1-ylbenzonitrile (CID 171316325) is 3-bromo-2-piperidin-1-ylbenzonitrile.
What is the SMILES notation for 3-bromo-2-piperidin-1-ylbenzonitrile?
The canonical SMILES for 3-bromo-2-piperidin-1-ylbenzonitrile is N#Cc1cccc(Br)c1N1CCCCC1.
What is the InChIKey of 3-bromo-2-piperidin-1-ylbenzonitrile?
The InChIKey is VMABCSYENDEPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2/c13-11-6-4-5-10(9-14)12(11)15-7-2-1-3-8-15/h4-6H,1-3,7-8H2.
What are the key properties of 3-bromo-2-piperidin-1-ylbenzonitrile?
3-bromo-2-piperidin-1-ylbenzonitrile has a molecular weight of 265.15 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-piperidin-1-ylbenzonitrile is sourced from PubChem (CID 171316325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).