3-chloro-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine

C7H12ClNO — CID 165452270

IUPAC3-chloro-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCOCC1=CC(Cl)CNC1
InChIInChI=1S/C7H12ClNO/c1-10-5-6-2-7(8)4-9-3-6/h2,7,9H,3-5H2,1H3
InChIKeyLDPIEVSUNOIBPB-UHFFFAOYSA-N
MW161.63 g/mol
LogP0.77
Rot. Bonds2

About 3-chloro-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine

3-chloro-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 165452270) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 3-chloro-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name3-chloro-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID165452270
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name3-chloro-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCOCC1=CC(Cl)CNC1
InChIInChI=1S/C7H12ClNO/c1-10-5-6-2-7(8)4-9-3-6/h2,7,9H,3-5H2,1H3
InChIKeyLDPIEVSUNOIBPB-UHFFFAOYSA-N
XLogP0.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 3-chloro-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine (CID 165452270) is 3-chloro-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 3-chloro-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 3-chloro-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine is COCC1=CC(Cl)CNC1.
What is the InChIKey of 3-chloro-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is LDPIEVSUNOIBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO/c1-10-5-6-2-7(8)4-9-3-6/h2,7,9H,3-5H2,1H3.
What are the key properties of 3-chloro-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine?
3-chloro-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 161.63 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 165452270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).