2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile

C13H10ClN — CID 144960959

IUPAC2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile
SMILESN#Cc1ccccc1C1=CCCC=C1Cl
InChIInChI=1S/C13H10ClN/c14-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-15/h1-2,5-8H,3-4H2
InChIKeyWMMSXWFZPWVHKB-UHFFFAOYSA-N
MW215.68 g/mol
LogP3.86
Rot. Bonds1

About 2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile

2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile (PubChem CID 144960959) has the molecular formula C13H10ClN and a molecular weight of 215.68 g/mol. Its IUPAC name is 2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile
PubChem CID144960959
Molecular FormulaC13H10ClN
Molecular Weight215.68 g/mol
Exact Mass215.05
IUPAC Name2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile
SMILESN#Cc1ccccc1C1=CCCC=C1Cl
InChIInChI=1S/C13H10ClN/c14-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-15/h1-2,5-8H,3-4H2
InChIKeyWMMSXWFZPWVHKB-UHFFFAOYSA-N
XLogP3.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile?
The IUPAC name of 2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile (CID 144960959) is 2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile.
What is the SMILES notation for 2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile?
The canonical SMILES for 2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile is N#Cc1ccccc1C1=CCCC=C1Cl.
What is the InChIKey of 2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile?
The InChIKey is WMMSXWFZPWVHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN/c14-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-15/h1-2,5-8H,3-4H2.
What are the key properties of 2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile?
2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile has a molecular weight of 215.68 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile is sourced from PubChem (CID 144960959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).