sodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate

C7H3ClNNaO2 — CID 172831563

IUPACsodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate
SMILESO=C=C([O-])c1ccc(Cl)cn1.[Na+]
InChIInChI=1S/C7H4ClNO2.Na/c8-5-1-2-6(9-3-5)7(11)4-10;/h1-3,11H;/q;+1/p-1
InChIKeyVOTJAZPPRXDMDB-UHFFFAOYSA-M
MW191.55 g/mol
LogP-2.73
Rot. Bonds1

About sodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate

sodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate (PubChem CID 172831563) has the molecular formula C7H3ClNNaO2 and a molecular weight of 191.55 g/mol. Its IUPAC name is sodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate.

Molecular Properties

Compound Namesodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate
PubChem CID172831563
Molecular FormulaC7H3ClNNaO2
Molecular Weight191.55 g/mol
Exact Mass190.98
IUPAC Namesodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate
SMILESO=C=C([O-])c1ccc(Cl)cn1.[Na+]
InChIInChI=1S/C7H4ClNO2.Na/c8-5-1-2-6(9-3-5)7(11)4-10;/h1-3,11H;/q;+1/p-1
InChIKeyVOTJAZPPRXDMDB-UHFFFAOYSA-M
XLogP-2.73
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.55
LogP ≤ 5-2.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate?
The IUPAC name of sodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate (CID 172831563) is sodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate.
What is the SMILES notation for sodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate?
The canonical SMILES for sodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate is O=C=C([O-])c1ccc(Cl)cn1.[Na+].
What is the InChIKey of sodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate?
The InChIKey is VOTJAZPPRXDMDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4ClNO2.Na/c8-5-1-2-6(9-3-5)7(11)4-10;/h1-3,11H;/q;+1/p-1.
What are the key properties of sodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate?
sodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate has a molecular weight of 191.55 g/mol, XLogP of -2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(5-chloro-2-pyridinyl)-2-oxoethenolate is sourced from PubChem (CID 172831563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).