4-(azocan-1-yl)-3-bromobenzonitrile

C14H17BrN2 — CID 79018837

IUPAC4-(azocan-1-yl)-3-bromobenzonitrile
SMILESN#Cc1ccc(N2CCCCCCC2)c(Br)c1
InChIInChI=1S/C14H17BrN2/c15-13-10-12(11-16)6-7-14(13)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2
InChIKeyLNDFVISHSARXSH-UHFFFAOYSA-N
MW293.21 g/mol
LogP4.09
Rot. Bonds1

About 4-(azocan-1-yl)-3-bromobenzonitrile

4-(azocan-1-yl)-3-bromobenzonitrile (PubChem CID 79018837) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 4-(azocan-1-yl)-3-bromobenzonitrile.

Molecular Properties

Compound Name4-(azocan-1-yl)-3-bromobenzonitrile
PubChem CID79018837
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name4-(azocan-1-yl)-3-bromobenzonitrile
SMILESN#Cc1ccc(N2CCCCCCC2)c(Br)c1
InChIInChI=1S/C14H17BrN2/c15-13-10-12(11-16)6-7-14(13)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2
InChIKeyLNDFVISHSARXSH-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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Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-yl)-3-bromobenzonitrile?
The IUPAC name of 4-(azocan-1-yl)-3-bromobenzonitrile (CID 79018837) is 4-(azocan-1-yl)-3-bromobenzonitrile.
What is the SMILES notation for 4-(azocan-1-yl)-3-bromobenzonitrile?
The canonical SMILES for 4-(azocan-1-yl)-3-bromobenzonitrile is N#Cc1ccc(N2CCCCCCC2)c(Br)c1.
What is the InChIKey of 4-(azocan-1-yl)-3-bromobenzonitrile?
The InChIKey is LNDFVISHSARXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2/c15-13-10-12(11-16)6-7-14(13)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2.
What are the key properties of 4-(azocan-1-yl)-3-bromobenzonitrile?
4-(azocan-1-yl)-3-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 4-(azocan-1-yl)-3-bromobenzonitrile is sourced from PubChem (CID 79018837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).