2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride

C12H18Cl2N2O — CID 110186983

IUPAC2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride
SMILESC[NH+]1CCC(COc2cccc(Cl)n2)CC1.[Cl-]
InChIInChI=1S/C12H17ClN2O.ClH/c1-15-7-5-10(6-8-15)9-16-12-4-2-3-11(13)14-12;/h2-4,10H,5-9H2,1H3;1H
InChIKeyKBEVICOQROHBBD-UHFFFAOYSA-N
MW277.19 g/mol
LogP-1.96
Rot. Bonds3

About 2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride

2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride (PubChem CID 110186983) has the molecular formula C12H18Cl2N2O and a molecular weight of 277.19 g/mol. Its IUPAC name is 2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride.

Molecular Properties

Compound Name2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride
PubChem CID110186983
Molecular FormulaC12H18Cl2N2O
Molecular Weight277.19 g/mol
Exact Mass276.08
IUPAC Name2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride
SMILESC[NH+]1CCC(COc2cccc(Cl)n2)CC1.[Cl-]
InChIInChI=1S/C12H17ClN2O.ClH/c1-15-7-5-10(6-8-15)9-16-12-4-2-3-11(13)14-12;/h2-4,10H,5-9H2,1H3;1H
InChIKeyKBEVICOQROHBBD-UHFFFAOYSA-N
XLogP-1.96
TPSA26.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 5-1.96
H-Bond Donors ≤ 51
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 2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride?
The IUPAC name of 2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride (CID 110186983) is 2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride.
What is the SMILES notation for 2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride?
The canonical SMILES for 2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride is C[NH+]1CCC(COc2cccc(Cl)n2)CC1.[Cl-].
What is the InChIKey of 2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride?
The InChIKey is KBEVICOQROHBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O.ClH/c1-15-7-5-10(6-8-15)9-16-12-4-2-3-11(13)14-12;/h2-4,10H,5-9H2,1H3;1H.
What are the key properties of 2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride?
2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride has a molecular weight of 277.19 g/mol, XLogP of -1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyridine chloride is sourced from PubChem (CID 110186983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).