4-(azepan-1-yl)-5-chlorobenzene-1,2-dicarbonitrile

C14H14ClN3 — CID 902628

IUPAC4-(azepan-1-yl)-5-chlorobenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Cl)c(N2CCCCCC2)cc1C#N
InChIInChI=1S/C14H14ClN3/c15-13-7-11(9-16)12(10-17)8-14(13)18-5-3-1-2-4-6-18/h7-8H,1-6H2
InChIKeyUSTHQNWOBJOZAS-UHFFFAOYSA-N
MW259.74 g/mol
LogP3.46
Rot. Bonds1

About 4-(azepan-1-yl)-5-chlorobenzene-1,2-dicarbonitrile

4-(azepan-1-yl)-5-chlorobenzene-1,2-dicarbonitrile (PubChem CID 902628) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is 4-(azepan-1-yl)-5-chlorobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)-5-chlorobenzene-1,2-dicarbonitrile
PubChem CID902628
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC Name4-(azepan-1-yl)-5-chlorobenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Cl)c(N2CCCCCC2)cc1C#N
InChIInChI=1S/C14H14ClN3/c15-13-7-11(9-16)12(10-17)8-14(13)18-5-3-1-2-4-6-18/h7-8H,1-6H2
InChIKeyUSTHQNWOBJOZAS-UHFFFAOYSA-N
XLogP3.46
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-5-chlorobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(azepan-1-yl)-5-chlorobenzene-1,2-dicarbonitrile (CID 902628) is 4-(azepan-1-yl)-5-chlorobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(azepan-1-yl)-5-chlorobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(azepan-1-yl)-5-chlorobenzene-1,2-dicarbonitrile is N#Cc1cc(Cl)c(N2CCCCCC2)cc1C#N.
What is the InChIKey of 4-(azepan-1-yl)-5-chlorobenzene-1,2-dicarbonitrile?
The InChIKey is USTHQNWOBJOZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3/c15-13-7-11(9-16)12(10-17)8-14(13)18-5-3-1-2-4-6-18/h7-8H,1-6H2.
What are the key properties of 4-(azepan-1-yl)-5-chlorobenzene-1,2-dicarbonitrile?
4-(azepan-1-yl)-5-chlorobenzene-1,2-dicarbonitrile has a molecular weight of 259.74 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-5-chlorobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 902628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).