3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile

C15H18ClNO — CID 114197110

IUPAC3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile
SMILESCC1CCCC(COc2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C15H18ClNO/c1-11-3-2-4-13(7-11)10-18-15-6-5-12(9-17)8-14(15)16/h5-6,8,11,13H,2-4,7,10H2,1H3
InChIKeyNHTNPNSONSFESQ-UHFFFAOYSA-N
MW263.77 g/mol
LogP4.42
Rot. Bonds3

About 3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile

3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile (PubChem CID 114197110) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile
PubChem CID114197110
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile
SMILESCC1CCCC(COc2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C15H18ClNO/c1-11-3-2-4-13(7-11)10-18-15-6-5-12(9-17)8-14(15)16/h5-6,8,11,13H,2-4,7,10H2,1H3
InChIKeyNHTNPNSONSFESQ-UHFFFAOYSA-N
XLogP4.42
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

Analyze 3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-(cyclohexylmethoxy)benzonitrile
CID 60667232
3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile
CID 136529998
3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 130564095
3-chloro-4-(cyclobutylmethoxy)aniline
CID 65459362
3-chloro-4-cyclopentyloxybenzonitrile
CID 58439107
4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorobenzonitrile
CID 79552038
[3-chloro-4-(cyclobutylmethoxy)phenyl]methanol
CID 65459443
3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 143166019
3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile
CID 103603446
N-[[3-chloro-4-(cyclobutylmethoxy)phenyl]methyl]propan-2-amine
CID 65459381
3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 107807300
4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile
CID 64536195

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile (CID 114197110) is 3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile is CC1CCCC(COc2ccc(C#N)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile?
The InChIKey is NHTNPNSONSFESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-11-3-2-4-13(7-11)10-18-15-6-5-12(9-17)8-14(15)16/h5-6,8,11,13H,2-4,7,10H2,1H3.
What are the key properties of 3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile?
3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile has a molecular weight of 263.77 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile is sourced from PubChem (CID 114197110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).