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

C13H15BrN2 — CID 79018836

IUPAC4-(azepan-1-yl)-3-bromobenzonitrile
SMILESN#Cc1ccc(N2CCCCCC2)c(Br)c1
InChIInChI=1S/C13H15BrN2/c14-12-9-11(10-15)5-6-13(12)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8H2
InChIKeyUWCGSLRAQZGYAI-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.70
Rot. Bonds1

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

4-(azepan-1-yl)-3-bromobenzonitrile (PubChem CID 79018836) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 4-(azepan-1-yl)-3-bromobenzonitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)-3-bromobenzonitrile
PubChem CID79018836
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name4-(azepan-1-yl)-3-bromobenzonitrile
SMILESN#Cc1ccc(N2CCCCCC2)c(Br)c1
InChIInChI=1S/C13H15BrN2/c14-12-9-11(10-15)5-6-13(12)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8H2
InChIKeyUWCGSLRAQZGYAI-UHFFFAOYSA-N
XLogP3.70
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-3-bromobenzonitrile?
The IUPAC name of 4-(azepan-1-yl)-3-bromobenzonitrile (CID 79018836) is 4-(azepan-1-yl)-3-bromobenzonitrile.
What is the SMILES notation for 4-(azepan-1-yl)-3-bromobenzonitrile?
The canonical SMILES for 4-(azepan-1-yl)-3-bromobenzonitrile is N#Cc1ccc(N2CCCCCC2)c(Br)c1.
What is the InChIKey of 4-(azepan-1-yl)-3-bromobenzonitrile?
The InChIKey is UWCGSLRAQZGYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c14-12-9-11(10-15)5-6-13(12)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8H2.
What are the key properties of 4-(azepan-1-yl)-3-bromobenzonitrile?
4-(azepan-1-yl)-3-bromobenzonitrile has a molecular weight of 279.18 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-3-bromobenzonitrile is sourced from PubChem (CID 79018836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).