5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid

C16H20Cl2N2O9S — CID 159356710

IUPAC5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid
SMILESCCO.CCOC(=O)c1ccc(Cl)cn1.O=C(O)c1ccc(Cl)cn1.O=S(=O)(O)O
InChIInChI=1S/C8H8ClNO2.C6H4ClNO2.C2H6O.H2O4S/c1-2-12-8(11)7-4-3-6(9)5-10-7;7-4-1-2-5(6(9)10)8-3-4;1-2-3;1-5(2,3)4/h3-5H,2H2,1H3;1-3H,(H,9,10);3H,2H2,1H3;(H2,1,2,3,4)
InChIKeyXGWSEJAXCQWSNI-UHFFFAOYSA-N
MW487.31 g/mol
LogP2.69
Rot. Bonds3

About 5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid

5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid (PubChem CID 159356710) has the molecular formula C16H20Cl2N2O9S and a molecular weight of 487.31 g/mol. Its IUPAC name is 5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid.

Molecular Properties

Compound Name5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid
PubChem CID159356710
Molecular FormulaC16H20Cl2N2O9S
Molecular Weight487.31 g/mol
Exact Mass486.03
IUPAC Name5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid
SMILESCCO.CCOC(=O)c1ccc(Cl)cn1.O=C(O)c1ccc(Cl)cn1.O=S(=O)(O)O
InChIInChI=1S/C8H8ClNO2.C6H4ClNO2.C2H6O.H2O4S/c1-2-12-8(11)7-4-3-6(9)5-10-7;7-4-1-2-5(6(9)10)8-3-4;1-2-3;1-5(2,3)4/h3-5H,2H2,1H3;1-3H,(H,9,10);3H,2H2,1H3;(H2,1,2,3,4)
InChIKeyXGWSEJAXCQWSNI-UHFFFAOYSA-N
XLogP2.69
TPSA184.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid?
The IUPAC name of 5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid (CID 159356710) is 5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid.
What is the SMILES notation for 5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid?
The canonical SMILES for 5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid is CCO.CCOC(=O)c1ccc(Cl)cn1.O=C(O)c1ccc(Cl)cn1.O=S(=O)(O)O.
What is the InChIKey of 5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid?
The InChIKey is XGWSEJAXCQWSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2.C6H4ClNO2.C2H6O.H2O4S/c1-2-12-8(11)7-4-3-6(9)5-10-7;7-4-1-2-5(6(9)10)8-3-4;1-2-3;1-5(2,3)4/h3-5H,2H2,1H3;1-3H,(H,9,10);3H,2H2,1H3;(H2,1,2,3,4).
What are the key properties of 5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid?
5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid has a molecular weight of 487.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid is sourced from PubChem (CID 159356710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).