4-(4-methylcyclohexyl)benzonitrile

C14H17N — CID 18464047

IUPAC4-(4-methylcyclohexyl)benzonitrile
SMILESCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C14H17N/c1-11-2-6-13(7-3-11)14-8-4-12(10-15)5-9-14/h4-5,8-9,11,13H,2-3,6-7H2,1H3
InChIKeyUSJAJMMCQIBKSR-UHFFFAOYSA-N
MW199.30 g/mol
LogP3.85
Rot. Bonds1

About 4-(4-methylcyclohexyl)benzonitrile

4-(4-methylcyclohexyl)benzonitrile (PubChem CID 18464047) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 4-(4-methylcyclohexyl)benzonitrile.

Molecular Properties

Compound Name4-(4-methylcyclohexyl)benzonitrile
PubChem CID18464047
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name4-(4-methylcyclohexyl)benzonitrile
SMILESCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C14H17N/c1-11-2-6-13(7-3-11)14-8-4-12(10-15)5-9-14/h4-5,8-9,11,13H,2-3,6-7H2,1H3
InChIKeyUSJAJMMCQIBKSR-UHFFFAOYSA-N
XLogP3.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile
CID 59875355
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837440
4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
CID 66584989
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424
4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507
1-bromo-4-(4-methylcyclohexyl)benzene
CID 21137228
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile
CID 130443697
1-methoxy-4-(4-methylcyclohexyl)benzene;hydrate
CID 144745908
2-hydroxy-4-(4-methylcyclohexyl)benzonitrile
CID 59903003

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexyl)benzonitrile?
The IUPAC name of 4-(4-methylcyclohexyl)benzonitrile (CID 18464047) is 4-(4-methylcyclohexyl)benzonitrile.
What is the SMILES notation for 4-(4-methylcyclohexyl)benzonitrile?
The canonical SMILES for 4-(4-methylcyclohexyl)benzonitrile is CC1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-(4-methylcyclohexyl)benzonitrile?
The InChIKey is USJAJMMCQIBKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-11-2-6-13(7-3-11)14-8-4-12(10-15)5-9-14/h4-5,8-9,11,13H,2-3,6-7H2,1H3.
What are the key properties of 4-(4-methylcyclohexyl)benzonitrile?
4-(4-methylcyclohexyl)benzonitrile has a molecular weight of 199.30 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexyl)benzonitrile is sourced from PubChem (CID 18464047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).