(1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile

C15H18ClNO — CID 163487860

IUPAC(1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile
SMILESCOC1CCC[C@@](C#N)(c2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C15H18ClNO/c1-11-5-6-12(8-14(11)16)15(10-17)7-3-4-13(9-15)18-2/h5-6,8,13H,3-4,7,9H2,1-2H3/t13?,15-/m1/s1
InChIKeyCKCFOUQRBMMLOH-AWKYBWMHSA-N
MW263.77 g/mol
LogP4.00
Rot. Bonds2

About (1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile

(1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile (PubChem CID 163487860) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is (1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile
PubChem CID163487860
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name(1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile
SMILESCOC1CCC[C@@](C#N)(c2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C15H18ClNO/c1-11-5-6-12(8-14(11)16)15(10-17)7-3-4-13(9-15)18-2/h5-6,8,13H,3-4,7,9H2,1-2H3/t13?,15-/m1/s1
InChIKeyCKCFOUQRBMMLOH-AWKYBWMHSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile?
The IUPAC name of (1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile (CID 163487860) is (1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile.
What is the SMILES notation for (1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile?
The canonical SMILES for (1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile is COC1CCC[C@@](C#N)(c2ccc(C)c(Cl)c2)C1.
What is the InChIKey of (1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile?
The InChIKey is CKCFOUQRBMMLOH-AWKYBWMHSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-11-5-6-12(8-14(11)16)15(10-17)7-3-4-13(9-15)18-2/h5-6,8,13H,3-4,7,9H2,1-2H3/t13?,15-/m1/s1.
What are the key properties of (1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile?
(1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile has a molecular weight of 263.77 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chloro-4-methylphenyl)-3-methoxycyclohexane-1-carbonitrile is sourced from PubChem (CID 163487860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).