(2S)-3-chloro-2-methyl-2,3-dihydropyridine

C6H8ClN — CID 67991645

IUPAC(2S)-3-chloro-2-methyl-2,3-dihydropyridine
SMILESC[C@@H]1N=CC=CC1Cl
InChIInChI=1S/C6H8ClN/c1-5-6(7)3-2-4-8-5/h2-6H,1H3/t5-,6?/m0/s1
InChIKeyWMKVURXJGXPRLO-ZBHICJROSA-N
MW129.59 g/mol
LogP1.62
Rot. Bonds

About (2S)-3-chloro-2-methyl-2,3-dihydropyridine

(2S)-3-chloro-2-methyl-2,3-dihydropyridine (PubChem CID 67991645) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is (2S)-3-chloro-2-methyl-2,3-dihydropyridine.

Molecular Properties

Compound Name(2S)-3-chloro-2-methyl-2,3-dihydropyridine
PubChem CID67991645
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Name(2S)-3-chloro-2-methyl-2,3-dihydropyridine
SMILESC[C@@H]1N=CC=CC1Cl
InChIInChI=1S/C6H8ClN/c1-5-6(7)3-2-4-8-5/h2-6H,1H3/t5-,6?/m0/s1
InChIKeyWMKVURXJGXPRLO-ZBHICJROSA-N
XLogP1.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 51.62
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 (2S)-3-chloro-2-methyl-2,3-dihydropyridine?
The IUPAC name of (2S)-3-chloro-2-methyl-2,3-dihydropyridine (CID 67991645) is (2S)-3-chloro-2-methyl-2,3-dihydropyridine.
What is the SMILES notation for (2S)-3-chloro-2-methyl-2,3-dihydropyridine?
The canonical SMILES for (2S)-3-chloro-2-methyl-2,3-dihydropyridine is C[C@@H]1N=CC=CC1Cl.
What is the InChIKey of (2S)-3-chloro-2-methyl-2,3-dihydropyridine?
The InChIKey is WMKVURXJGXPRLO-ZBHICJROSA-N. The full InChI is InChI=1S/C6H8ClN/c1-5-6(7)3-2-4-8-5/h2-6H,1H3/t5-,6?/m0/s1.
What are the key properties of (2S)-3-chloro-2-methyl-2,3-dihydropyridine?
(2S)-3-chloro-2-methyl-2,3-dihydropyridine has a molecular weight of 129.59 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-chloro-2-methyl-2,3-dihydropyridine is sourced from PubChem (CID 67991645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).