dipotassium;4-amino-3,6-dichloropyridine-2-carboxylate;4-amino-3,5,6-trichloropyridine-2-carboxylate

C12H5Cl5K2N4O4 — CID 91827436

IUPACdipotassium;4-amino-3,6-dichloropyridine-2-carboxylate;4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESNc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl.Nc1cc(Cl)nc(C(=O)[O-])c1Cl.[K+].[K+]
InChIInChI=1S/C6H3Cl3N2O2.C6H4Cl2N2O2.2K/c7-1-3(10)2(8)5(9)11-4(1)6(12)13;7-3-1-2(9)4(8)5(10-3)6(11)12;;/h(H2,10,11)(H,12,13);1H,(H2,9,10)(H,11,12);;/q;;2*+1/p-2
InChIKeyLHXZXBYCSFLWJI-UHFFFAOYSA-L
MW524.66 g/mol
LogP-4.67
Rot. Bonds2

About dipotassium;4-amino-3,6-dichloropyridine-2-carboxylate;4-amino-3,5,6-trichloropyridine-2-carboxylate

dipotassium;4-amino-3,6-dichloropyridine-2-carboxylate;4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 91827436) has the molecular formula C12H5Cl5K2N4O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is dipotassium;4-amino-3,6-dichloropyridine-2-carboxylate;4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Namedipotassium;4-amino-3,6-dichloropyridine-2-carboxylate;4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID91827436
Molecular FormulaC12H5Cl5K2N4O4
Molecular Weight524.66 g/mol
Exact Mass521.80
IUPAC Namedipotassium;4-amino-3,6-dichloropyridine-2-carboxylate;4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESNc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl.Nc1cc(Cl)nc(C(=O)[O-])c1Cl.[K+].[K+]
InChIInChI=1S/C6H3Cl3N2O2.C6H4Cl2N2O2.2K/c7-1-3(10)2(8)5(9)11-4(1)6(12)13;7-3-1-2(9)4(8)5(10-3)6(11)12;;/h(H2,10,11)(H,12,13);1H,(H2,9,10)(H,11,12);;/q;;2*+1/p-2
InChIKeyLHXZXBYCSFLWJI-UHFFFAOYSA-L
XLogP-4.67
TPSA158.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 5-4.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 dipotassium;4-amino-3,6-dichloropyridine-2-carboxylate;4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of dipotassium;4-amino-3,6-dichloropyridine-2-carboxylate;4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 91827436) is dipotassium;4-amino-3,6-dichloropyridine-2-carboxylate;4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for dipotassium;4-amino-3,6-dichloropyridine-2-carboxylate;4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for dipotassium;4-amino-3,6-dichloropyridine-2-carboxylate;4-amino-3,5,6-trichloropyridine-2-carboxylate is Nc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl.Nc1cc(Cl)nc(C(=O)[O-])c1Cl.[K+].[K+].
What is the InChIKey of dipotassium;4-amino-3,6-dichloropyridine-2-carboxylate;4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is LHXZXBYCSFLWJI-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H3Cl3N2O2.C6H4Cl2N2O2.2K/c7-1-3(10)2(8)5(9)11-4(1)6(12)13;7-3-1-2(9)4(8)5(10-3)6(11)12;;/h(H2,10,11)(H,12,13);1H,(H2,9,10)(H,11,12);;/q;;2*+1/p-2.
What are the key properties of dipotassium;4-amino-3,6-dichloropyridine-2-carboxylate;4-amino-3,5,6-trichloropyridine-2-carboxylate?
dipotassium;4-amino-3,6-dichloropyridine-2-carboxylate;4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 524.66 g/mol, XLogP of -4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-amino-3,6-dichloropyridine-2-carboxylate;4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 91827436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).