2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile

C14H15Cl2N — CID 82247164

IUPAC2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1c1c(Cl)cccc1Cl
InChIInChI=1S/C14H15Cl2N/c15-12-7-4-8-13(16)14(12)11-6-3-1-2-5-10(11)9-17/h4,7-8,10-11H,1-3,5-6H2
InChIKeyKMGIMZYWQKDMCQ-UHFFFAOYSA-N
MW268.19 g/mol
LogP5.18
Rot. Bonds1

About 2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile

2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile (PubChem CID 82247164) has the molecular formula C14H15Cl2N and a molecular weight of 268.19 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile
PubChem CID82247164
Molecular FormulaC14H15Cl2N
Molecular Weight268.19 g/mol
Exact Mass267.06
IUPAC Name2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1c1c(Cl)cccc1Cl
InChIInChI=1S/C14H15Cl2N/c15-12-7-4-8-13(16)14(12)11-6-3-1-2-5-10(11)9-17/h4,7-8,10-11H,1-3,5-6H2
InChIKeyKMGIMZYWQKDMCQ-UHFFFAOYSA-N
XLogP5.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.19
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile (CID 82247164) is 2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile is N#CC1CCCCCC1c1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile?
The InChIKey is KMGIMZYWQKDMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N/c15-12-7-4-8-13(16)14(12)11-6-3-1-2-5-10(11)9-17/h4,7-8,10-11H,1-3,5-6H2.
What are the key properties of 2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile?
2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile has a molecular weight of 268.19 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 82247164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).