5-(2-chloroethyl)-6-methyl-3,4-dihydropyridine

C8H12ClN — CID 57020680

IUPAC5-(2-chloroethyl)-6-methyl-3,4-dihydropyridine
SMILESCC1=C(CCCl)CCC=N1
InChIInChI=1S/C8H12ClN/c1-7-8(4-5-9)3-2-6-10-7/h6H,2-5H2,1H3
InChIKeyFAYDXMNCWIZBOC-UHFFFAOYSA-N
MW157.64 g/mol
LogP2.75
Rot. Bonds2

About 5-(2-chloroethyl)-6-methyl-3,4-dihydropyridine

5-(2-chloroethyl)-6-methyl-3,4-dihydropyridine (PubChem CID 57020680) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is 5-(2-chloroethyl)-6-methyl-3,4-dihydropyridine.

Molecular Properties

Compound Name5-(2-chloroethyl)-6-methyl-3,4-dihydropyridine
PubChem CID57020680
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name5-(2-chloroethyl)-6-methyl-3,4-dihydropyridine
SMILESCC1=C(CCCl)CCC=N1
InChIInChI=1S/C8H12ClN/c1-7-8(4-5-9)3-2-6-10-7/h6H,2-5H2,1H3
InChIKeyFAYDXMNCWIZBOC-UHFFFAOYSA-N
XLogP2.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-6-methyl-3,4-dihydropyridine?
The IUPAC name of 5-(2-chloroethyl)-6-methyl-3,4-dihydropyridine (CID 57020680) is 5-(2-chloroethyl)-6-methyl-3,4-dihydropyridine.
What is the SMILES notation for 5-(2-chloroethyl)-6-methyl-3,4-dihydropyridine?
The canonical SMILES for 5-(2-chloroethyl)-6-methyl-3,4-dihydropyridine is CC1=C(CCCl)CCC=N1.
What is the InChIKey of 5-(2-chloroethyl)-6-methyl-3,4-dihydropyridine?
The InChIKey is FAYDXMNCWIZBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN/c1-7-8(4-5-9)3-2-6-10-7/h6H,2-5H2,1H3.
What are the key properties of 5-(2-chloroethyl)-6-methyl-3,4-dihydropyridine?
5-(2-chloroethyl)-6-methyl-3,4-dihydropyridine has a molecular weight of 157.64 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-6-methyl-3,4-dihydropyridine is sourced from PubChem (CID 57020680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).