6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate

C26H21ClN6O9 — CID 175510933

IUPAC6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2cccc(Cl)c2)c([N+](=O)[O-])c1.COc1ccc(Nc2ncc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10ClN3O4.C13H11N3O5/c1-21-13(18)8-5-11(17(19)20)12(15-7-8)16-10-4-2-3-9(14)6-10;1-21-10-4-2-9(3-5-10)15-12-11(16(19)20)6-8(7-14-12)13(17)18/h2-7H,1H3,(H,15,16);2-7H,1H3,(H,14,15)(H,17,18)
InChIKeyMXQGCZPNJMSZCP-UHFFFAOYSA-N
MW596.94 g/mol
LogP5.61
Rot. Bonds9

About 6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate

6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate (PubChem CID 175510933) has the molecular formula C26H21ClN6O9 and a molecular weight of 596.94 g/mol. Its IUPAC name is 6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Name6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate
PubChem CID175510933
Molecular FormulaC26H21ClN6O9
Molecular Weight596.94 g/mol
Exact Mass596.11
IUPAC Name6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2cccc(Cl)c2)c([N+](=O)[O-])c1.COc1ccc(Nc2ncc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10ClN3O4.C13H11N3O5/c1-21-13(18)8-5-11(17(19)20)12(15-7-8)16-10-4-2-3-9(14)6-10;1-21-10-4-2-9(3-5-10)15-12-11(16(19)20)6-8(7-14-12)13(17)18/h2-7H,1H3,(H,15,16);2-7H,1H3,(H,14,15)(H,17,18)
InChIKeyMXQGCZPNJMSZCP-UHFFFAOYSA-N
XLogP5.61
TPSA208.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500596.94
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate 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 6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate?
The IUPAC name of 6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate (CID 175510933) is 6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate.
What is the SMILES notation for 6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate?
The canonical SMILES for 6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate is COC(=O)c1cnc(Nc2cccc(Cl)c2)c([N+](=O)[O-])c1.COc1ccc(Nc2ncc(C(=O)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate?
The InChIKey is MXQGCZPNJMSZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4.C13H11N3O5/c1-21-13(18)8-5-11(17(19)20)12(15-7-8)16-10-4-2-3-9(14)6-10;1-21-10-4-2-9(3-5-10)15-12-11(16(19)20)6-8(7-14-12)13(17)18/h2-7H,1H3,(H,15,16);2-7H,1H3,(H,14,15)(H,17,18).
What are the key properties of 6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate?
6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate has a molecular weight of 596.94 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyanilino)-5-nitropyridine-3-carboxylic acid;methyl 6-(3-chloroanilino)-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 175510933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).