2-chloro-6-(1,3-dioxan-2-yl)quinoline

C13H12ClNO2 — CID 11172728

IUPAC2-chloro-6-(1,3-dioxan-2-yl)quinoline
SMILESClc1ccc2cc(C3OCCCO3)ccc2n1
InChIInChI=1S/C13H12ClNO2/c14-12-5-3-9-8-10(2-4-11(9)15-12)13-16-6-1-7-17-13/h2-5,8,13H,1,6-7H2
InChIKeyZEORDGDTJSAXRK-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.32
Rot. Bonds1

About 2-chloro-6-(1,3-dioxan-2-yl)quinoline

2-chloro-6-(1,3-dioxan-2-yl)quinoline (PubChem CID 11172728) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-chloro-6-(1,3-dioxan-2-yl)quinoline.

Molecular Properties

Compound Name2-chloro-6-(1,3-dioxan-2-yl)quinoline
PubChem CID11172728
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name2-chloro-6-(1,3-dioxan-2-yl)quinoline
SMILESClc1ccc2cc(C3OCCCO3)ccc2n1
InChIInChI=1S/C13H12ClNO2/c14-12-5-3-9-8-10(2-4-11(9)15-12)13-16-6-1-7-17-13/h2-5,8,13H,1,6-7H2
InChIKeyZEORDGDTJSAXRK-UHFFFAOYSA-N
XLogP3.32
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1,3-dioxan-2-yl)quinoline?
The IUPAC name of 2-chloro-6-(1,3-dioxan-2-yl)quinoline (CID 11172728) is 2-chloro-6-(1,3-dioxan-2-yl)quinoline.
What is the SMILES notation for 2-chloro-6-(1,3-dioxan-2-yl)quinoline?
The canonical SMILES for 2-chloro-6-(1,3-dioxan-2-yl)quinoline is Clc1ccc2cc(C3OCCCO3)ccc2n1.
What is the InChIKey of 2-chloro-6-(1,3-dioxan-2-yl)quinoline?
The InChIKey is ZEORDGDTJSAXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c14-12-5-3-9-8-10(2-4-11(9)15-12)13-16-6-1-7-17-13/h2-5,8,13H,1,6-7H2.
What are the key properties of 2-chloro-6-(1,3-dioxan-2-yl)quinoline?
2-chloro-6-(1,3-dioxan-2-yl)quinoline has a molecular weight of 249.70 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1,3-dioxan-2-yl)quinoline is sourced from PubChem (CID 11172728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).