1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile

C16H19Cl2N — CID 65393899

IUPAC1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(Cc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C16H19Cl2N/c1-2-12-5-7-16(11-19,8-6-12)10-13-9-14(17)3-4-15(13)18/h3-4,9,12H,2,5-8,10H2,1H3
InChIKeyOSEODZFHCSBVSD-UHFFFAOYSA-N
MW296.24 g/mol
LogP5.65
Rot. Bonds3

About 1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile

1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile (PubChem CID 65393899) has the molecular formula C16H19Cl2N and a molecular weight of 296.24 g/mol. Its IUPAC name is 1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
PubChem CID65393899
Molecular FormulaC16H19Cl2N
Molecular Weight296.24 g/mol
Exact Mass295.09
IUPAC Name1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(Cc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C16H19Cl2N/c1-2-12-5-7-16(11-19,8-6-12)10-13-9-14(17)3-4-15(13)18/h3-4,9,12H,2,5-8,10H2,1H3
InChIKeyOSEODZFHCSBVSD-UHFFFAOYSA-N
XLogP5.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.24
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile (CID 65393899) is 1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile is CCC1CCC(C#N)(Cc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile?
The InChIKey is OSEODZFHCSBVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N/c1-2-12-5-7-16(11-19,8-6-12)10-13-9-14(17)3-4-15(13)18/h3-4,9,12H,2,5-8,10H2,1H3.
What are the key properties of 1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile?
1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile has a molecular weight of 296.24 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65393899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).