2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile

C14H16ClNO — CID 82244801

IUPAC2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile
SMILESCOc1ccc(C2CCCCC2C#N)cc1Cl
InChIInChI=1S/C14H16ClNO/c1-17-14-7-6-10(8-13(14)15)12-5-3-2-4-11(12)9-16/h6-8,11-12H,2-5H2,1H3
InChIKeyAEJYQXITLJGYOA-UHFFFAOYSA-N
MW249.74 g/mol
LogP4.15
Rot. Bonds2

About 2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile

2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile (PubChem CID 82244801) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile
PubChem CID82244801
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile
SMILESCOc1ccc(C2CCCCC2C#N)cc1Cl
InChIInChI=1S/C14H16ClNO/c1-17-14-7-6-10(8-13(14)15)12-5-3-2-4-11(12)9-16/h6-8,11-12H,2-5H2,1H3
InChIKeyAEJYQXITLJGYOA-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile (CID 82244801) is 2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile is COc1ccc(C2CCCCC2C#N)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile?
The InChIKey is AEJYQXITLJGYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-17-14-7-6-10(8-13(14)15)12-5-3-2-4-11(12)9-16/h6-8,11-12H,2-5H2,1H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile?
2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile has a molecular weight of 249.74 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 82244801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).