sodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate

C14H10Cl3N4NaO2 — CID 162232377

IUPACsodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate
SMILESCOc1cc(C#N)cc(Cl)n1.C[O-].N#Cc1cc(Cl)nc(Cl)c1.[Na+]
InChIInChI=1S/C7H5ClN2O.C6H2Cl2N2.CH3O.Na/c1-11-7-3-5(4-9)2-6(8)10-7;7-5-1-4(3-9)2-6(8)10-5;1-2;/h2-3H,1H3;1-2H;1H3;/q;;-1;+1
InChIKeyZVPHXFYNWSCKJO-UHFFFAOYSA-N
MW395.61 g/mol
LogP-0.14
Rot. Bonds1

About sodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate

sodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate (PubChem CID 162232377) has the molecular formula C14H10Cl3N4NaO2 and a molecular weight of 395.61 g/mol. Its IUPAC name is sodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate.

Molecular Properties

Compound Namesodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate
PubChem CID162232377
Molecular FormulaC14H10Cl3N4NaO2
Molecular Weight395.61 g/mol
Exact Mass393.98
IUPAC Namesodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate
SMILESCOc1cc(C#N)cc(Cl)n1.C[O-].N#Cc1cc(Cl)nc(Cl)c1.[Na+]
InChIInChI=1S/C7H5ClN2O.C6H2Cl2N2.CH3O.Na/c1-11-7-3-5(4-9)2-6(8)10-7;7-5-1-4(3-9)2-6(8)10-5;1-2;/h2-3H,1H3;1-2H;1H3;/q;;-1;+1
InChIKeyZVPHXFYNWSCKJO-UHFFFAOYSA-N
XLogP-0.14
TPSA105.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.61
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 sodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate?
The IUPAC name of sodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate (CID 162232377) is sodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate.
What is the SMILES notation for sodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate?
The canonical SMILES for sodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate is COc1cc(C#N)cc(Cl)n1.C[O-].N#Cc1cc(Cl)nc(Cl)c1.[Na+].
What is the InChIKey of sodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate?
The InChIKey is ZVPHXFYNWSCKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O.C6H2Cl2N2.CH3O.Na/c1-11-7-3-5(4-9)2-6(8)10-7;7-5-1-4(3-9)2-6(8)10-5;1-2;/h2-3H,1H3;1-2H;1H3;/q;;-1;+1.
What are the key properties of sodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate?
sodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate has a molecular weight of 395.61 g/mol, XLogP of -0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-chloro-6-methoxypyridine-4-carbonitrile;2,6-dichloropyridine-4-carbonitrile;methanolate is sourced from PubChem (CID 162232377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).