1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile

C16H19Cl2NO — CID 79136780

IUPAC1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C16H19Cl2NO/c1-2-11-6-8-16(10-19,9-7-11)15(20)12-4-3-5-13(17)14(12)18/h3-5,11,15,20H,2,6-9H2,1H3
InChIKeyMOZAXUVQJNKCHS-UHFFFAOYSA-N
MW312.24 g/mol
LogP5.14
Rot. Bonds3

About 1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile

1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile (PubChem CID 79136780) has the molecular formula C16H19Cl2NO and a molecular weight of 312.24 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile
PubChem CID79136780
Molecular FormulaC16H19Cl2NO
Molecular Weight312.24 g/mol
Exact Mass311.08
IUPAC Name1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C16H19Cl2NO/c1-2-11-6-8-16(10-19,9-7-11)15(20)12-4-3-5-13(17)14(12)18/h3-5,11,15,20H,2,6-9H2,1H3
InChIKeyMOZAXUVQJNKCHS-UHFFFAOYSA-N
XLogP5.14
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.24
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile (CID 79136780) is 1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile is CCC1CCC(C#N)(C(O)c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile?
The InChIKey is MOZAXUVQJNKCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO/c1-2-11-6-8-16(10-19,9-7-11)15(20)12-4-3-5-13(17)14(12)18/h3-5,11,15,20H,2,6-9H2,1H3.
What are the key properties of 1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile?
1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile has a molecular weight of 312.24 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79136780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).