2-chloro-4,5-dimethyl-1,2,3,6-tetrahydropyridine

C7H12ClN — CID 123543135

IUPAC2-chloro-4,5-dimethyl-1,2,3,6-tetrahydropyridine
SMILESCC1=C(C)CC(Cl)NC1
InChIInChI=1S/C7H12ClN/c1-5-3-7(8)9-4-6(5)2/h7,9H,3-4H2,1-2H3
InChIKeyOUWYYUUHJUZJAY-UHFFFAOYSA-N
MW145.63 g/mol
LogP1.88
Rot. Bonds

About 2-chloro-4,5-dimethyl-1,2,3,6-tetrahydropyridine

2-chloro-4,5-dimethyl-1,2,3,6-tetrahydropyridine (PubChem CID 123543135) has the molecular formula C7H12ClN and a molecular weight of 145.63 g/mol. Its IUPAC name is 2-chloro-4,5-dimethyl-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name2-chloro-4,5-dimethyl-1,2,3,6-tetrahydropyridine
PubChem CID123543135
Molecular FormulaC7H12ClN
Molecular Weight145.63 g/mol
Exact Mass145.07
IUPAC Name2-chloro-4,5-dimethyl-1,2,3,6-tetrahydropyridine
SMILESCC1=C(C)CC(Cl)NC1
InChIInChI=1S/C7H12ClN/c1-5-3-7(8)9-4-6(5)2/h7,9H,3-4H2,1-2H3
InChIKeyOUWYYUUHJUZJAY-UHFFFAOYSA-N
XLogP1.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.63
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3,4-dimethylbicyclo[4.1.0]hept-3-ene
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5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
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3,4-dimethyl-2,5-dihydro-1H-pyridin-6-one
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CID 24974465

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-dimethyl-1,2,3,6-tetrahydropyridine?
The IUPAC name of 2-chloro-4,5-dimethyl-1,2,3,6-tetrahydropyridine (CID 123543135) is 2-chloro-4,5-dimethyl-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 2-chloro-4,5-dimethyl-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 2-chloro-4,5-dimethyl-1,2,3,6-tetrahydropyridine is CC1=C(C)CC(Cl)NC1.
What is the InChIKey of 2-chloro-4,5-dimethyl-1,2,3,6-tetrahydropyridine?
The InChIKey is OUWYYUUHJUZJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN/c1-5-3-7(8)9-4-6(5)2/h7,9H,3-4H2,1-2H3.
What are the key properties of 2-chloro-4,5-dimethyl-1,2,3,6-tetrahydropyridine?
2-chloro-4,5-dimethyl-1,2,3,6-tetrahydropyridine has a molecular weight of 145.63 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-dimethyl-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 123543135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).