5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile

C15H18ClNO — CID 64745942

IUPAC5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile
SMILESCC1CCC(Oc2ccc(Cl)cc2C#N)CC1C
InChIInChI=1S/C15H18ClNO/c1-10-3-5-14(7-11(10)2)18-15-6-4-13(16)8-12(15)9-17/h4,6,8,10-11,14H,3,5,7H2,1-2H3
InChIKeyBIDVFFRHXBAOSN-UHFFFAOYSA-N
MW263.77 g/mol
LogP4.42
Rot. Bonds2

About 5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile

5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile (PubChem CID 64745942) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile
PubChem CID64745942
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile
SMILESCC1CCC(Oc2ccc(Cl)cc2C#N)CC1C
InChIInChI=1S/C15H18ClNO/c1-10-3-5-14(7-11(10)2)18-15-6-4-13(16)8-12(15)9-17/h4,6,8,10-11,14H,3,5,7H2,1-2H3
InChIKeyBIDVFFRHXBAOSN-UHFFFAOYSA-N
XLogP4.42
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile?
The IUPAC name of 5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile (CID 64745942) is 5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile.
What is the SMILES notation for 5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile?
The canonical SMILES for 5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile is CC1CCC(Oc2ccc(Cl)cc2C#N)CC1C.
What is the InChIKey of 5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile?
The InChIKey is BIDVFFRHXBAOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-10-3-5-14(7-11(10)2)18-15-6-4-13(16)8-12(15)9-17/h4,6,8,10-11,14H,3,5,7H2,1-2H3.
What are the key properties of 5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile?
5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile has a molecular weight of 263.77 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile is sourced from PubChem (CID 64745942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).