3-chloro-6-propan-2-yl-2,3-dihydropyridine

C8H12ClN — CID 123833761

IUPAC3-chloro-6-propan-2-yl-2,3-dihydropyridine
SMILESCC(C)C1=NCC(Cl)C=C1
InChIInChI=1S/C8H12ClN/c1-6(2)8-4-3-7(9)5-10-8/h3-4,6-7H,5H2,1-2H3
InChIKeyWGFTUTKDWDCIFW-UHFFFAOYSA-N
MW157.64 g/mol
LogP2.26
Rot. Bonds1

About 3-chloro-6-propan-2-yl-2,3-dihydropyridine

3-chloro-6-propan-2-yl-2,3-dihydropyridine (PubChem CID 123833761) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is 3-chloro-6-propan-2-yl-2,3-dihydropyridine.

Molecular Properties

Compound Name3-chloro-6-propan-2-yl-2,3-dihydropyridine
PubChem CID123833761
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name3-chloro-6-propan-2-yl-2,3-dihydropyridine
SMILESCC(C)C1=NCC(Cl)C=C1
InChIInChI=1S/C8H12ClN/c1-6(2)8-4-3-7(9)5-10-8/h3-4,6-7H,5H2,1-2H3
InChIKeyWGFTUTKDWDCIFW-UHFFFAOYSA-N
XLogP2.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 52.26
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 3-chloro-6-propan-2-yl-2,3-dihydropyridine?
The IUPAC name of 3-chloro-6-propan-2-yl-2,3-dihydropyridine (CID 123833761) is 3-chloro-6-propan-2-yl-2,3-dihydropyridine.
What is the SMILES notation for 3-chloro-6-propan-2-yl-2,3-dihydropyridine?
The canonical SMILES for 3-chloro-6-propan-2-yl-2,3-dihydropyridine is CC(C)C1=NCC(Cl)C=C1.
What is the InChIKey of 3-chloro-6-propan-2-yl-2,3-dihydropyridine?
The InChIKey is WGFTUTKDWDCIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN/c1-6(2)8-4-3-7(9)5-10-8/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 3-chloro-6-propan-2-yl-2,3-dihydropyridine?
3-chloro-6-propan-2-yl-2,3-dihydropyridine has a molecular weight of 157.64 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-propan-2-yl-2,3-dihydropyridine is sourced from PubChem (CID 123833761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).