cyclohexylmethyl 2,6-dichloropyridine-4-carboxylate

C13H15Cl2NO2 — CID 60716775

IUPACcyclohexylmethyl 2,6-dichloropyridine-4-carboxylate
SMILESO=C(OCC1CCCCC1)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C13H15Cl2NO2/c14-11-6-10(7-12(15)16-11)13(17)18-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2
InChIKeySHKNHYLHRMXXAD-UHFFFAOYSA-N
MW288.17 g/mol
LogP4.13
Rot. Bonds3

About cyclohexylmethyl 2,6-dichloropyridine-4-carboxylate

cyclohexylmethyl 2,6-dichloropyridine-4-carboxylate (PubChem CID 60716775) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is cyclohexylmethyl 2,6-dichloropyridine-4-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 2,6-dichloropyridine-4-carboxylate
PubChem CID60716775
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Namecyclohexylmethyl 2,6-dichloropyridine-4-carboxylate
SMILESO=C(OCC1CCCCC1)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C13H15Cl2NO2/c14-11-6-10(7-12(15)16-11)13(17)18-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2
InChIKeySHKNHYLHRMXXAD-UHFFFAOYSA-N
XLogP4.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

cyclohexylmethyl 4-amino-3,5-dichlorobenzoate
CID 82831029
(3-methylcyclohexyl)methyl 2-chloro-6-methylpyridine-4-carboxylate
CID 114197391
oxolan-2-ylmethyl 2,6-dichloropyridine-4-carboxylate
CID 63841492
cyclohexyl 2,6-dichloropyridine-4-carboxylate
CID 22157828
cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81292391
cyclohexylmethyl 2-(aminomethyl)pyridine-4-carboxylate
CID 113277656
cyclohexylmethyl 4-chloropyridine-2-carboxylate
CID 55032091
cycloheptylmethyl 2-bromopyridine-4-carboxylate
CID 114249026
cyclohexylmethyl 2-amino-4-chlorobenzoate
CID 63450317
cyclohexylmethyl 3-amino-4-fluorobenzoate
CID 61322434
cyclohexylmethyl 4-(2-aminoethyl)benzoate
CID 55068002
cyclopentylmethyl 4-chloroquinoline-2-carboxylate
CID 66323375

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2,6-dichloropyridine-4-carboxylate?
The IUPAC name of cyclohexylmethyl 2,6-dichloropyridine-4-carboxylate (CID 60716775) is cyclohexylmethyl 2,6-dichloropyridine-4-carboxylate.
What is the SMILES notation for cyclohexylmethyl 2,6-dichloropyridine-4-carboxylate?
The canonical SMILES for cyclohexylmethyl 2,6-dichloropyridine-4-carboxylate is O=C(OCC1CCCCC1)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of cyclohexylmethyl 2,6-dichloropyridine-4-carboxylate?
The InChIKey is SHKNHYLHRMXXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c14-11-6-10(7-12(15)16-11)13(17)18-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2.
What are the key properties of cyclohexylmethyl 2,6-dichloropyridine-4-carboxylate?
cyclohexylmethyl 2,6-dichloropyridine-4-carboxylate has a molecular weight of 288.17 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2,6-dichloropyridine-4-carboxylate is sourced from PubChem (CID 60716775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).