methyl 4-amino-3,6-dichloropyridine-2-carboxylate;pyridine-2-carboxylic acid

C13H11Cl2N3O4 — CID 118125617

IUPACmethyl 4-amino-3,6-dichloropyridine-2-carboxylate;pyridine-2-carboxylic acid
SMILESCOC(=O)c1nc(Cl)cc(N)c1Cl.O=C(O)c1ccccn1
InChIInChI=1S/C7H6Cl2N2O2.C6H5NO2/c1-13-7(12)6-5(9)3(10)2-4(8)11-6;8-6(9)5-3-1-2-4-7-5/h2H,1H3,(H2,10,11);1-4H,(H,8,9)
InChIKeyUWEURGDXUOKVCU-UHFFFAOYSA-N
MW344.15 g/mol
LogP2.54
Rot. Bonds2

About methyl 4-amino-3,6-dichloropyridine-2-carboxylate;pyridine-2-carboxylic acid

methyl 4-amino-3,6-dichloropyridine-2-carboxylate;pyridine-2-carboxylic acid (PubChem CID 118125617) has the molecular formula C13H11Cl2N3O4 and a molecular weight of 344.15 g/mol. Its IUPAC name is methyl 4-amino-3,6-dichloropyridine-2-carboxylate;pyridine-2-carboxylic acid.

Molecular Properties

Compound Namemethyl 4-amino-3,6-dichloropyridine-2-carboxylate;pyridine-2-carboxylic acid
PubChem CID118125617
Molecular FormulaC13H11Cl2N3O4
Molecular Weight344.15 g/mol
Exact Mass343.01
IUPAC Namemethyl 4-amino-3,6-dichloropyridine-2-carboxylate;pyridine-2-carboxylic acid
SMILESCOC(=O)c1nc(Cl)cc(N)c1Cl.O=C(O)c1ccccn1
InChIInChI=1S/C7H6Cl2N2O2.C6H5NO2/c1-13-7(12)6-5(9)3(10)2-4(8)11-6;8-6(9)5-3-1-2-4-7-5/h2H,1H3,(H2,10,11);1-4H,(H,8,9)
InChIKeyUWEURGDXUOKVCU-UHFFFAOYSA-N
XLogP2.54
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 52.54
H-Bond Donors ≤ 52
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 methyl 4-amino-3,6-dichloropyridine-2-carboxylate;pyridine-2-carboxylic acid?
The IUPAC name of methyl 4-amino-3,6-dichloropyridine-2-carboxylate;pyridine-2-carboxylic acid (CID 118125617) is methyl 4-amino-3,6-dichloropyridine-2-carboxylate;pyridine-2-carboxylic acid.
What is the SMILES notation for methyl 4-amino-3,6-dichloropyridine-2-carboxylate;pyridine-2-carboxylic acid?
The canonical SMILES for methyl 4-amino-3,6-dichloropyridine-2-carboxylate;pyridine-2-carboxylic acid is COC(=O)c1nc(Cl)cc(N)c1Cl.O=C(O)c1ccccn1.
What is the InChIKey of methyl 4-amino-3,6-dichloropyridine-2-carboxylate;pyridine-2-carboxylic acid?
The InChIKey is UWEURGDXUOKVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N2O2.C6H5NO2/c1-13-7(12)6-5(9)3(10)2-4(8)11-6;8-6(9)5-3-1-2-4-7-5/h2H,1H3,(H2,10,11);1-4H,(H,8,9).
What are the key properties of methyl 4-amino-3,6-dichloropyridine-2-carboxylate;pyridine-2-carboxylic acid?
methyl 4-amino-3,6-dichloropyridine-2-carboxylate;pyridine-2-carboxylic acid has a molecular weight of 344.15 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3,6-dichloropyridine-2-carboxylate;pyridine-2-carboxylic acid is sourced from PubChem (CID 118125617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).