sodium;2-chloro-6-pyridin-2-ylpyridine-3-carboxylic acid;1-(2-chloro-6-pyridin-2-yl-3-pyridinyl)ethanone;hydroxide

C23H17Cl2N4NaO4 — CID 158435735

IUPACsodium;2-chloro-6-pyridin-2-ylpyridine-3-carboxylic acid;1-(2-chloro-6-pyridin-2-yl-3-pyridinyl)ethanone;hydroxide
SMILESCC(=O)c1ccc(-c2ccccn2)nc1Cl.O=C(O)c1ccc(-c2ccccn2)nc1Cl.[Na+].[OH-]
InChIInChI=1S/C12H9ClN2O.C11H7ClN2O2.Na.H2O/c1-8(16)9-5-6-11(15-12(9)13)10-4-2-3-7-14-10;12-10-7(11(15)16)4-5-9(14-10)8-3-1-2-6-13-8;;/h2-7H,1H3;1-6H,(H,15,16);;1H2/q;;+1;/p-1
InChIKeyHCEUXFCVLFESMB-UHFFFAOYSA-M
MW507.31 g/mol
LogP2.32
Rot. Bonds4

About sodium;2-chloro-6-pyridin-2-ylpyridine-3-carboxylic acid;1-(2-chloro-6-pyridin-2-yl-3-pyridinyl)ethanone;hydroxide

sodium;2-chloro-6-pyridin-2-ylpyridine-3-carboxylic acid;1-(2-chloro-6-pyridin-2-yl-3-pyridinyl)ethanone;hydroxide (PubChem CID 158435735) has the molecular formula C23H17Cl2N4NaO4 and a molecular weight of 507.31 g/mol. Its IUPAC name is sodium;2-chloro-6-pyridin-2-ylpyridine-3-carboxylic acid;1-(2-chloro-6-pyridin-2-yl-3-pyridinyl)ethanone;hydroxide.

Molecular Properties

Compound Namesodium;2-chloro-6-pyridin-2-ylpyridine-3-carboxylic acid;1-(2-chloro-6-pyridin-2-yl-3-pyridinyl)ethanone;hydroxide
PubChem CID158435735
Molecular FormulaC23H17Cl2N4NaO4
Molecular Weight507.31 g/mol
Exact Mass506.05
IUPAC Namesodium;2-chloro-6-pyridin-2-ylpyridine-3-carboxylic acid;1-(2-chloro-6-pyridin-2-yl-3-pyridinyl)ethanone;hydroxide
SMILESCC(=O)c1ccc(-c2ccccn2)nc1Cl.O=C(O)c1ccc(-c2ccccn2)nc1Cl.[Na+].[OH-]
InChIInChI=1S/C12H9ClN2O.C11H7ClN2O2.Na.H2O/c1-8(16)9-5-6-11(15-12(9)13)10-4-2-3-7-14-10;12-10-7(11(15)16)4-5-9(14-10)8-3-1-2-6-13-8;;/h2-7H,1H3;1-6H,(H,15,16);;1H2/q;;+1;/p-1
InChIKeyHCEUXFCVLFESMB-UHFFFAOYSA-M
XLogP2.32
TPSA135.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyridin-2-ylpyridine-3-carboxylic acid;1-(2-chloro-6-pyridin-2-yl-3-pyridinyl)ethanone;hydroxide?
The IUPAC name of sodium;2-chloro-6-pyridin-2-ylpyridine-3-carboxylic acid;1-(2-chloro-6-pyridin-2-yl-3-pyridinyl)ethanone;hydroxide (CID 158435735) is sodium;2-chloro-6-pyridin-2-ylpyridine-3-carboxylic acid;1-(2-chloro-6-pyridin-2-yl-3-pyridinyl)ethanone;hydroxide.
What is the SMILES notation for sodium;2-chloro-6-pyridin-2-ylpyridine-3-carboxylic acid;1-(2-chloro-6-pyridin-2-yl-3-pyridinyl)ethanone;hydroxide?
The canonical SMILES for sodium;2-chloro-6-pyridin-2-ylpyridine-3-carboxylic acid;1-(2-chloro-6-pyridin-2-yl-3-pyridinyl)ethanone;hydroxide is CC(=O)c1ccc(-c2ccccn2)nc1Cl.O=C(O)c1ccc(-c2ccccn2)nc1Cl.[Na+].[OH-].
What is the InChIKey of sodium;2-chloro-6-pyridin-2-ylpyridine-3-carboxylic acid;1-(2-chloro-6-pyridin-2-yl-3-pyridinyl)ethanone;hydroxide?
The InChIKey is HCEUXFCVLFESMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9ClN2O.C11H7ClN2O2.Na.H2O/c1-8(16)9-5-6-11(15-12(9)13)10-4-2-3-7-14-10;12-10-7(11(15)16)4-5-9(14-10)8-3-1-2-6-13-8;;/h2-7H,1H3;1-6H,(H,15,16);;1H2/q;;+1;/p-1.
What are the key properties of sodium;2-chloro-6-pyridin-2-ylpyridine-3-carboxylic acid;1-(2-chloro-6-pyridin-2-yl-3-pyridinyl)ethanone;hydroxide?
sodium;2-chloro-6-pyridin-2-ylpyridine-3-carboxylic acid;1-(2-chloro-6-pyridin-2-yl-3-pyridinyl)ethanone;hydroxide has a molecular weight of 507.31 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-chloro-6-pyridin-2-ylpyridine-3-carboxylic acid;1-(2-chloro-6-pyridin-2-yl-3-pyridinyl)ethanone;hydroxide is sourced from PubChem (CID 158435735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).