2-chloro-4-cyclohexyloxy-3-methylbenzonitrile

C14H16ClNO — CID 166111908

IUPAC2-chloro-4-cyclohexyloxy-3-methylbenzonitrile
SMILESCc1c(OC2CCCCC2)ccc(C#N)c1Cl
InChIInChI=1S/C14H16ClNO/c1-10-13(8-7-11(9-16)14(10)15)17-12-5-3-2-4-6-12/h7-8,12H,2-6H2,1H3
InChIKeyWDZIQKVJMJEVMI-UHFFFAOYSA-N
MW249.74 g/mol
LogP4.23
Rot. Bonds2

About 2-chloro-4-cyclohexyloxy-3-methylbenzonitrile

2-chloro-4-cyclohexyloxy-3-methylbenzonitrile (PubChem CID 166111908) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-chloro-4-cyclohexyloxy-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-cyclohexyloxy-3-methylbenzonitrile
PubChem CID166111908
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name2-chloro-4-cyclohexyloxy-3-methylbenzonitrile
SMILESCc1c(OC2CCCCC2)ccc(C#N)c1Cl
InChIInChI=1S/C14H16ClNO/c1-10-13(8-7-11(9-16)14(10)15)17-12-5-3-2-4-6-12/h7-8,12H,2-6H2,1H3
InChIKeyWDZIQKVJMJEVMI-UHFFFAOYSA-N
XLogP4.23
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyclohexyloxy-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-cyclohexyloxy-3-methylbenzonitrile (CID 166111908) is 2-chloro-4-cyclohexyloxy-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-cyclohexyloxy-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-cyclohexyloxy-3-methylbenzonitrile is Cc1c(OC2CCCCC2)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-cyclohexyloxy-3-methylbenzonitrile?
The InChIKey is WDZIQKVJMJEVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-10-13(8-7-11(9-16)14(10)15)17-12-5-3-2-4-6-12/h7-8,12H,2-6H2,1H3.
What are the key properties of 2-chloro-4-cyclohexyloxy-3-methylbenzonitrile?
2-chloro-4-cyclohexyloxy-3-methylbenzonitrile has a molecular weight of 249.74 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyclohexyloxy-3-methylbenzonitrile is sourced from PubChem (CID 166111908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).