2-chloro-1-methyl-2,3-dihydropyridin-1-ium

C6H9ClN+ — CID 89128779

IUPAC2-chloro-1-methyl-2,3-dihydropyridin-1-ium
SMILESC[N+]1=CC=CCC1Cl
InChIInChI=1S/C6H9ClN/c1-8-5-3-2-4-6(8)7/h2-3,5-6H,4H2,1H3/q+1
InChIKeyWBPYELGWYCLQDX-UHFFFAOYSA-N
MW130.60 g/mol
LogP1.22
Rot. Bonds

About 2-chloro-1-methyl-2,3-dihydropyridin-1-ium

2-chloro-1-methyl-2,3-dihydropyridin-1-ium (PubChem CID 89128779) has the molecular formula C6H9ClN+ and a molecular weight of 130.60 g/mol. Its IUPAC name is 2-chloro-1-methyl-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name2-chloro-1-methyl-2,3-dihydropyridin-1-ium
PubChem CID89128779
Molecular FormulaC6H9ClN+
Molecular Weight130.60 g/mol
Exact Mass130.04
IUPAC Name2-chloro-1-methyl-2,3-dihydropyridin-1-ium
SMILESC[N+]1=CC=CCC1Cl
InChIInChI=1S/C6H9ClN/c1-8-5-3-2-4-6(8)7/h2-3,5-6H,4H2,1H3/q+1
InChIKeyWBPYELGWYCLQDX-UHFFFAOYSA-N
XLogP1.22
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.60
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-2,3-dihydropyridin-1-ium?
The IUPAC name of 2-chloro-1-methyl-2,3-dihydropyridin-1-ium (CID 89128779) is 2-chloro-1-methyl-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 2-chloro-1-methyl-2,3-dihydropyridin-1-ium?
The canonical SMILES for 2-chloro-1-methyl-2,3-dihydropyridin-1-ium is C[N+]1=CC=CCC1Cl.
What is the InChIKey of 2-chloro-1-methyl-2,3-dihydropyridin-1-ium?
The InChIKey is WBPYELGWYCLQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN/c1-8-5-3-2-4-6(8)7/h2-3,5-6H,4H2,1H3/q+1.
What are the key properties of 2-chloro-1-methyl-2,3-dihydropyridin-1-ium?
2-chloro-1-methyl-2,3-dihydropyridin-1-ium has a molecular weight of 130.60 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 89128779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).