3,6-dichloro-2-[(4-methylcyclohexyl)oxymethyl]pyridine

C13H17Cl2NO — CID 62885094

IUPAC3,6-dichloro-2-[(4-methylcyclohexyl)oxymethyl]pyridine
SMILESCC1CCC(OCc2nc(Cl)ccc2Cl)CC1
InChIInChI=1S/C13H17Cl2NO/c1-9-2-4-10(5-3-9)17-8-12-11(14)6-7-13(15)16-12/h6-7,9-10H,2-5,8H2,1H3
InChIKeyZBDAGPAPVXGPBL-UHFFFAOYSA-N
MW274.19 g/mol
LogP4.48
Rot. Bonds3

About 3,6-dichloro-2-[(4-methylcyclohexyl)oxymethyl]pyridine

3,6-dichloro-2-[(4-methylcyclohexyl)oxymethyl]pyridine (PubChem CID 62885094) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 3,6-dichloro-2-[(4-methylcyclohexyl)oxymethyl]pyridine.

Molecular Properties

Compound Name3,6-dichloro-2-[(4-methylcyclohexyl)oxymethyl]pyridine
PubChem CID62885094
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name3,6-dichloro-2-[(4-methylcyclohexyl)oxymethyl]pyridine
SMILESCC1CCC(OCc2nc(Cl)ccc2Cl)CC1
InChIInChI=1S/C13H17Cl2NO/c1-9-2-4-10(5-3-9)17-8-12-11(14)6-7-13(15)16-12/h6-7,9-10H,2-5,8H2,1H3
InChIKeyZBDAGPAPVXGPBL-UHFFFAOYSA-N
XLogP4.48
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,6-dichloro-2-[(4-methylcyclohexyl)oxymethyl]pyridine?
The IUPAC name of 3,6-dichloro-2-[(4-methylcyclohexyl)oxymethyl]pyridine (CID 62885094) is 3,6-dichloro-2-[(4-methylcyclohexyl)oxymethyl]pyridine.
What is the SMILES notation for 3,6-dichloro-2-[(4-methylcyclohexyl)oxymethyl]pyridine?
The canonical SMILES for 3,6-dichloro-2-[(4-methylcyclohexyl)oxymethyl]pyridine is CC1CCC(OCc2nc(Cl)ccc2Cl)CC1.
What is the InChIKey of 3,6-dichloro-2-[(4-methylcyclohexyl)oxymethyl]pyridine?
The InChIKey is ZBDAGPAPVXGPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-9-2-4-10(5-3-9)17-8-12-11(14)6-7-13(15)16-12/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 3,6-dichloro-2-[(4-methylcyclohexyl)oxymethyl]pyridine?
3,6-dichloro-2-[(4-methylcyclohexyl)oxymethyl]pyridine has a molecular weight of 274.19 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[(4-methylcyclohexyl)oxymethyl]pyridine is sourced from PubChem (CID 62885094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).