3-(4-bromophenoxy)-5-pyridin-3-ylhexanenitrile

C17H17BrN2O — CID 57088791

IUPAC3-(4-bromophenoxy)-5-pyridin-3-ylhexanenitrile
SMILESCC(CC(CC#N)Oc1ccc(Br)cc1)c1cccnc1
InChIInChI=1S/C17H17BrN2O/c1-13(14-3-2-10-20-12-14)11-17(8-9-19)21-16-6-4-15(18)5-7-16/h2-7,10,12-13,17H,8,11H2,1H3
InChIKeyYZUKJPLNLHODDD-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.70
Rot. Bonds6

About 3-(4-bromophenoxy)-5-pyridin-3-ylhexanenitrile

3-(4-bromophenoxy)-5-pyridin-3-ylhexanenitrile (PubChem CID 57088791) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-(4-bromophenoxy)-5-pyridin-3-ylhexanenitrile.

Molecular Properties

Compound Name3-(4-bromophenoxy)-5-pyridin-3-ylhexanenitrile
PubChem CID57088791
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name3-(4-bromophenoxy)-5-pyridin-3-ylhexanenitrile
SMILESCC(CC(CC#N)Oc1ccc(Br)cc1)c1cccnc1
InChIInChI=1S/C17H17BrN2O/c1-13(14-3-2-10-20-12-14)11-17(8-9-19)21-16-6-4-15(18)5-7-16/h2-7,10,12-13,17H,8,11H2,1H3
InChIKeyYZUKJPLNLHODDD-UHFFFAOYSA-N
XLogP4.70
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S)-4-phenyl-2-pyridin-3-ylpentanenitrile
CID 129364962
3-phenyl-3-pyridin-3-ylpropanenitrile
CID 12632111
4-(4-bromophenyl)-4-pyridin-3-ylbutan-2-amine
CID 70611529
2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
CID 81405202
(3S)-3-amino-3-pyridin-3-ylpropanenitrile;hydrochloride
CID 171259888
3-(4-bromophenoxy)-1-pyridin-3-ylpropan-1-amine
CID 54971173
3-[(Z)-hept-4-en-2-yl]pyridine
CID 83929814
1-(4-bromophenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 79690838
3-[[(1R)-1-pyridin-3-ylethyl]amino]pentanenitrile
CID 81405126
3-pyridin-3-ylbutanal
CID 12727117
4-(3-hydroxy-1-pyridin-3-ylbutoxy)phenol
CID 67621990
3-pyridin-3-ylbutan-1-ol
CID 23506282

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)-5-pyridin-3-ylhexanenitrile?
The IUPAC name of 3-(4-bromophenoxy)-5-pyridin-3-ylhexanenitrile (CID 57088791) is 3-(4-bromophenoxy)-5-pyridin-3-ylhexanenitrile.
What is the SMILES notation for 3-(4-bromophenoxy)-5-pyridin-3-ylhexanenitrile?
The canonical SMILES for 3-(4-bromophenoxy)-5-pyridin-3-ylhexanenitrile is CC(CC(CC#N)Oc1ccc(Br)cc1)c1cccnc1.
What is the InChIKey of 3-(4-bromophenoxy)-5-pyridin-3-ylhexanenitrile?
The InChIKey is YZUKJPLNLHODDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-13(14-3-2-10-20-12-14)11-17(8-9-19)21-16-6-4-15(18)5-7-16/h2-7,10,12-13,17H,8,11H2,1H3.
What are the key properties of 3-(4-bromophenoxy)-5-pyridin-3-ylhexanenitrile?
3-(4-bromophenoxy)-5-pyridin-3-ylhexanenitrile has a molecular weight of 345.24 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)-5-pyridin-3-ylhexanenitrile is sourced from PubChem (CID 57088791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).