cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile

C14H15Cl2N — CID 118055097

IUPACcis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile
SMILESC[C@H]1CCC[C@](C#N)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H15Cl2N/c1-10-3-2-6-14(8-10,9-17)11-4-5-12(15)13(16)7-11/h4-5,7,10H,2-3,6,8H2,1H3/t10-,14-/m0/s1
InChIKeyMGKCCCRILOZISI-HZMBPMFUSA-N
MW268.19 g/mol
LogP4.96
Rot. Bonds1

About cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile

cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile (PubChem CID 118055097) has the molecular formula C14H15Cl2N and a molecular weight of 268.19 g/mol. Its IUPAC name is cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile
PubChem CID118055097
Molecular FormulaC14H15Cl2N
Molecular Weight268.19 g/mol
Exact Mass267.06
IUPAC Namecis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile
SMILESC[C@H]1CCC[C@](C#N)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H15Cl2N/c1-10-3-2-6-14(8-10,9-17)11-4-5-12(15)13(16)7-11/h4-5,7,10H,2-3,6,8H2,1H3/t10-,14-/m0/s1
InChIKeyMGKCCCRILOZISI-HZMBPMFUSA-N
XLogP4.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile (CID 118055097) is cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile is C[C@H]1CCC[C@](C#N)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile?
The InChIKey is MGKCCCRILOZISI-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H15Cl2N/c1-10-3-2-6-14(8-10,9-17)11-4-5-12(15)13(16)7-11/h4-5,7,10H,2-3,6,8H2,1H3/t10-,14-/m0/s1.
What are the key properties of cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile?
cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile has a molecular weight of 268.19 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 118055097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).