2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile

C16H21NO2 — CID 81306903

IUPAC2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(OC2CCC(C)C(C)C2)c1
InChIInChI=1S/C16H21NO2/c1-11-4-6-15(8-12(11)2)19-16-9-14(18-3)7-5-13(16)10-17/h5,7,9,11-12,15H,4,6,8H2,1-3H3
InChIKeyVAFNTEQTLCPPMM-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.77
Rot. Bonds3

About 2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile

2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile (PubChem CID 81306903) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile
PubChem CID81306903
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(OC2CCC(C)C(C)C2)c1
InChIInChI=1S/C16H21NO2/c1-11-4-6-15(8-12(11)2)19-16-9-14(18-3)7-5-13(16)10-17/h5,7,9,11-12,15H,4,6,8H2,1-3H3
InChIKeyVAFNTEQTLCPPMM-UHFFFAOYSA-N
XLogP3.77
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile?
The IUPAC name of 2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile (CID 81306903) is 2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile.
What is the SMILES notation for 2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile?
The canonical SMILES for 2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile is COc1ccc(C#N)c(OC2CCC(C)C(C)C2)c1.
What is the InChIKey of 2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile?
The InChIKey is VAFNTEQTLCPPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11-4-6-15(8-12(11)2)19-16-9-14(18-3)7-5-13(16)10-17/h5,7,9,11-12,15H,4,6,8H2,1-3H3.
What are the key properties of 2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile?
2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile has a molecular weight of 259.35 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile is sourced from PubChem (CID 81306903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).