3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile

C15H17NO2 — CID 79625538

IUPAC3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1OC1CCCC(=O)C1
InChIInChI=1S/C15H17NO2/c1-10-6-12(9-16)7-11(2)15(10)18-14-5-3-4-13(17)8-14/h6-7,14H,3-5,8H2,1-2H3
InChIKeyLDSDMDXGINEUPY-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.07
Rot. Bonds2

About 3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile

3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile (PubChem CID 79625538) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile
PubChem CID79625538
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1OC1CCCC(=O)C1
InChIInChI=1S/C15H17NO2/c1-10-6-12(9-16)7-11(2)15(10)18-14-5-3-4-13(17)8-14/h6-7,14H,3-5,8H2,1-2H3
InChIKeyLDSDMDXGINEUPY-UHFFFAOYSA-N
XLogP3.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-5-(3-oxocyclohexyl)oxybenzonitrile
CID 103568025
4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile
CID 65456566
3-(2,4-dimethylphenoxy)cyclohexan-1-one
CID 79617810
3-(3-methyl-4-propan-2-ylphenoxy)cyclohexan-1-one
CID 79619017
4-cyclopentyloxy-3-methylbenzonitrile
CID 60929177
3-(3-methoxyphenoxy)cyclohexan-1-one
CID 79618587
3-(2,3-dimethylphenoxy)cyclohexan-1-one
CID 79618363
4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile
CID 79639113
2-cyclopentyloxy-6-methylpyridine-4-carbonitrile
CID 114766754
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
3,5-dicyclopropyloxybenzonitrile
CID 147229414
3-[(6-methylcyclohex-3-en-1-yl)methoxy]cyclohexan-1-one
CID 79617822

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile?
The IUPAC name of 3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile (CID 79625538) is 3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile?
The canonical SMILES for 3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile is Cc1cc(C#N)cc(C)c1OC1CCCC(=O)C1.
What is the InChIKey of 3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile?
The InChIKey is LDSDMDXGINEUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10-6-12(9-16)7-11(2)15(10)18-14-5-3-4-13(17)8-14/h6-7,14H,3-5,8H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile?
3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile has a molecular weight of 243.31 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(3-oxocyclohexyl)oxybenzonitrile is sourced from PubChem (CID 79625538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).