sodium;2-ethenylpyridine;(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine;5-pyridin-2-yl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole;hypochlorite

C26H24ClN6NaO3 — CID 172921314

IUPACsodium;2-ethenylpyridine;(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine;5-pyridin-2-yl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole;hypochlorite
SMILESC=Cc1ccccn1.O/N=C/c1cccnc1.[Na+].[O-]Cl.c1ccc(C2CC(c3cccnc3)=NO2)nc1
InChIInChI=1S/C13H11N3O.C7H7N.C6H6N2O.ClO.Na/c1-2-7-15-11(5-1)13-8-12(16-17-13)10-4-3-6-14-9-10;1-2-7-5-3-4-6-8-7;9-8-5-6-2-1-3-7-4-6;1-2;/h1-7,9,13H,8H2;2-6H,1H2;1-5,9H;;/q;;;-1;+1/b;;8-5+;;
InChIKeyQXSFVYKJNYAZIR-FNYBZJMLSA-N
MW526.96 g/mol
LogP1.46
Rot. Bonds4

About sodium;2-ethenylpyridine;(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine;5-pyridin-2-yl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole;hypochlorite

sodium;2-ethenylpyridine;(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine;5-pyridin-2-yl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole;hypochlorite (PubChem CID 172921314) has the molecular formula C26H24ClN6NaO3 and a molecular weight of 526.96 g/mol. Its IUPAC name is sodium;2-ethenylpyridine;(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine;5-pyridin-2-yl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole;hypochlorite.

Molecular Properties

Compound Namesodium;2-ethenylpyridine;(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine;5-pyridin-2-yl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole;hypochlorite
PubChem CID172921314
Molecular FormulaC26H24ClN6NaO3
Molecular Weight526.96 g/mol
Exact Mass526.15
IUPAC Namesodium;2-ethenylpyridine;(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine;5-pyridin-2-yl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole;hypochlorite
SMILESC=Cc1ccccn1.O/N=C/c1cccnc1.[Na+].[O-]Cl.c1ccc(C2CC(c3cccnc3)=NO2)nc1
InChIInChI=1S/C13H11N3O.C7H7N.C6H6N2O.ClO.Na/c1-2-7-15-11(5-1)13-8-12(16-17-13)10-4-3-6-14-9-10;1-2-7-5-3-4-6-8-7;9-8-5-6-2-1-3-7-4-6;1-2;/h1-7,9,13H,8H2;2-6H,1H2;1-5,9H;;/q;;;-1;+1/b;;8-5+;;
InChIKeyQXSFVYKJNYAZIR-FNYBZJMLSA-N
XLogP1.46
TPSA128.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.96
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;2-ethenylpyridine;(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine;5-pyridin-2-yl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole;hypochlorite?
The IUPAC name of sodium;2-ethenylpyridine;(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine;5-pyridin-2-yl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole;hypochlorite (CID 172921314) is sodium;2-ethenylpyridine;(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine;5-pyridin-2-yl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole;hypochlorite.
What is the SMILES notation for sodium;2-ethenylpyridine;(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine;5-pyridin-2-yl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole;hypochlorite?
The canonical SMILES for sodium;2-ethenylpyridine;(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine;5-pyridin-2-yl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole;hypochlorite is C=Cc1ccccn1.O/N=C/c1cccnc1.[Na+].[O-]Cl.c1ccc(C2CC(c3cccnc3)=NO2)nc1.
What is the InChIKey of sodium;2-ethenylpyridine;(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine;5-pyridin-2-yl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole;hypochlorite?
The InChIKey is QXSFVYKJNYAZIR-FNYBZJMLSA-N. The full InChI is InChI=1S/C13H11N3O.C7H7N.C6H6N2O.ClO.Na/c1-2-7-15-11(5-1)13-8-12(16-17-13)10-4-3-6-14-9-10;1-2-7-5-3-4-6-8-7;9-8-5-6-2-1-3-7-4-6;1-2;/h1-7,9,13H,8H2;2-6H,1H2;1-5,9H;;/q;;;-1;+1/b;;8-5+;;.
What are the key properties of sodium;2-ethenylpyridine;(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine;5-pyridin-2-yl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole;hypochlorite?
sodium;2-ethenylpyridine;(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine;5-pyridin-2-yl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole;hypochlorite has a molecular weight of 526.96 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-ethenylpyridine;(NE)-N-(pyridin-3-ylmethylidene)hydroxylamine;5-pyridin-2-yl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole;hypochlorite is sourced from PubChem (CID 172921314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).