6-(5-azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;2,6-dichloropyridine-3-carbaldehyde

C17H14Cl3N3O2 — CID 157231749

IUPAC6-(5-azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;2,6-dichloropyridine-3-carbaldehyde
SMILESO=Cc1ccc(Cl)nc1Cl.O=Cc1ccc(N2CC3(CC3)C2)nc1Cl
InChIInChI=1S/C11H11ClN2O.C6H3Cl2NO/c12-10-8(5-15)1-2-9(13-10)14-6-11(7-14)3-4-11;7-5-2-1-4(3-10)6(8)9-5/h1-2,5H,3-4,6-7H2;1-3H
InChIKeyAUENNHZMILEHNJ-UHFFFAOYSA-N
MW398.68 g/mol
LogP4.35
Rot. Bonds3

About 6-(5-azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;2,6-dichloropyridine-3-carbaldehyde

6-(5-azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;2,6-dichloropyridine-3-carbaldehyde (PubChem CID 157231749) has the molecular formula C17H14Cl3N3O2 and a molecular weight of 398.68 g/mol. Its IUPAC name is 6-(5-azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;2,6-dichloropyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-(5-azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;2,6-dichloropyridine-3-carbaldehyde
PubChem CID157231749
Molecular FormulaC17H14Cl3N3O2
Molecular Weight398.68 g/mol
Exact Mass397.02
IUPAC Name6-(5-azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;2,6-dichloropyridine-3-carbaldehyde
SMILESO=Cc1ccc(Cl)nc1Cl.O=Cc1ccc(N2CC3(CC3)C2)nc1Cl
InChIInChI=1S/C11H11ClN2O.C6H3Cl2NO/c12-10-8(5-15)1-2-9(13-10)14-6-11(7-14)3-4-11;7-5-2-1-4(3-10)6(8)9-5/h1-2,5H,3-4,6-7H2;1-3H
InChIKeyAUENNHZMILEHNJ-UHFFFAOYSA-N
XLogP4.35
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;2,6-dichloropyridine-3-carbaldehyde?
The IUPAC name of 6-(5-azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;2,6-dichloropyridine-3-carbaldehyde (CID 157231749) is 6-(5-azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;2,6-dichloropyridine-3-carbaldehyde.
What is the SMILES notation for 6-(5-azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;2,6-dichloropyridine-3-carbaldehyde?
The canonical SMILES for 6-(5-azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;2,6-dichloropyridine-3-carbaldehyde is O=Cc1ccc(Cl)nc1Cl.O=Cc1ccc(N2CC3(CC3)C2)nc1Cl.
What is the InChIKey of 6-(5-azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;2,6-dichloropyridine-3-carbaldehyde?
The InChIKey is AUENNHZMILEHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O.C6H3Cl2NO/c12-10-8(5-15)1-2-9(13-10)14-6-11(7-14)3-4-11;7-5-2-1-4(3-10)6(8)9-5/h1-2,5H,3-4,6-7H2;1-3H.
What are the key properties of 6-(5-azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;2,6-dichloropyridine-3-carbaldehyde?
6-(5-azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;2,6-dichloropyridine-3-carbaldehyde has a molecular weight of 398.68 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;2,6-dichloropyridine-3-carbaldehyde is sourced from PubChem (CID 157231749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).