2-(azocan-1-yl)-4-bromobenzonitrile

C14H17BrN2 — CID 112694673

IUPAC2-(azocan-1-yl)-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCCCCCC1
InChIInChI=1S/C14H17BrN2/c15-13-7-6-12(11-16)14(10-13)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2
InChIKeyJWXUHTSKQNPFHN-UHFFFAOYSA-N
MW293.21 g/mol
LogP4.09
Rot. Bonds1

About 2-(azocan-1-yl)-4-bromobenzonitrile

2-(azocan-1-yl)-4-bromobenzonitrile (PubChem CID 112694673) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 2-(azocan-1-yl)-4-bromobenzonitrile.

Molecular Properties

Compound Name2-(azocan-1-yl)-4-bromobenzonitrile
PubChem CID112694673
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name2-(azocan-1-yl)-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCCCCCC1
InChIInChI=1S/C14H17BrN2/c15-13-7-6-12(11-16)14(10-13)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2
InChIKeyJWXUHTSKQNPFHN-UHFFFAOYSA-N
XLogP4.09
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 112694656
6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile
CID 11602494
4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile
CID 112694664
4-amino-2-piperidin-1-ylbenzonitrile
CID 122504500
4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile
CID 114901226
2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
CID 112694717
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile
CID 114901484
1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
CID 114901547
2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile
CID 114905514
4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 112694716
4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
CID 114218416
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
CID 107454974

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-4-bromobenzonitrile?
The IUPAC name of 2-(azocan-1-yl)-4-bromobenzonitrile (CID 112694673) is 2-(azocan-1-yl)-4-bromobenzonitrile.
What is the SMILES notation for 2-(azocan-1-yl)-4-bromobenzonitrile?
The canonical SMILES for 2-(azocan-1-yl)-4-bromobenzonitrile is N#Cc1ccc(Br)cc1N1CCCCCCC1.
What is the InChIKey of 2-(azocan-1-yl)-4-bromobenzonitrile?
The InChIKey is JWXUHTSKQNPFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2/c15-13-7-6-12(11-16)14(10-13)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2.
What are the key properties of 2-(azocan-1-yl)-4-bromobenzonitrile?
2-(azocan-1-yl)-4-bromobenzonitrile has a molecular weight of 293.21 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-4-bromobenzonitrile is sourced from PubChem (CID 112694673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).