(3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate

C13H15Cl2NO2 — CID 60716709

IUPAC(3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate
SMILESCC1CCCC(OC(=O)c2nc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H15Cl2NO2/c1-8-3-2-4-9(7-8)18-13(17)12-10(14)5-6-11(15)16-12/h5-6,8-9H,2-4,7H2,1H3
InChIKeyHOFNUEZZJLWXQE-UHFFFAOYSA-N
MW288.17 g/mol
LogP4.12
Rot. Bonds2

About (3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate

(3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate (PubChem CID 60716709) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is (3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate
PubChem CID60716709
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name(3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate
SMILESCC1CCCC(OC(=O)c2nc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H15Cl2NO2/c1-8-3-2-4-9(7-8)18-13(17)12-10(14)5-6-11(15)16-12/h5-6,8-9H,2-4,7H2,1H3
InChIKeyHOFNUEZZJLWXQE-UHFFFAOYSA-N
XLogP4.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of (3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate (CID 60716709) is (3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for (3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for (3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate is CC1CCCC(OC(=O)c2nc(Cl)ccc2Cl)C1.
What is the InChIKey of (3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate?
The InChIKey is HOFNUEZZJLWXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-8-3-2-4-9(7-8)18-13(17)12-10(14)5-6-11(15)16-12/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of (3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate?
(3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate has a molecular weight of 288.17 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 60716709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).