5-amino-6-(4-ethoxyanilino)pyridine-3-carboxylic acid;6-chloro-5-nitropyridine-3-carboxylic acid;6-(4-ethoxyanilino)-5-nitropyridine-3-carboxylic acid;3-(4-ethoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;hydron;methanol

C50H49ClN11O16+ — CID 162162102

About 5-amino-6-(4-ethoxyanilino)pyridine-3-carboxylic acid;6-chloro-5-nitropyridine-3-carboxylic acid;6-(4-ethoxyanilino)-5-nitropyridine-3-carboxylic acid;3-(4-ethoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;hydron;methanol

5-amino-6-(4-ethoxyanilino)pyridine-3-carboxylic acid;6-chloro-5-nitropyridine-3-carboxylic acid;6-(4-ethoxyanilino)-5-nitropyridine-3-carboxylic acid;3-(4-ethoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;hydron;methanol (PubChem CID 162162102) has the molecular formula C50H49ClN11O16+ and a molecular weight of 1095.46 g/mol. Its IUPAC name is 5-amino-6-(4-ethoxyanilino)pyridine-3-carboxylic acid;6-chloro-5-nitropyridine-3-carboxylic acid;6-(4-ethoxyanilino)-5-nitropyridine-3-carboxylic acid;3-(4-ethoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;hydron;methanol.

Molecular Properties

• Compound Name: 5-amino-6-(4-ethoxyanilino)pyridine-3-carboxylic acid;6-chloro-5-nitropyridine-3-carboxylic acid;6-(4-ethoxyanilino)-5-nitropyridine-3-carboxylic acid;3-(4-ethoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;hydron;methanol
• PubChem CID: 162162102
• Molecular Formula: C50H49ClN11O16+
• Molecular Weight: 1095.46 g/mol
• Exact Mass: 1094.30
• IUPAC Name: 5-amino-6-(4-ethoxyanilino)pyridine-3-carboxylic acid;6-chloro-5-nitropyridine-3-carboxylic acid;6-(4-ethoxyanilino)-5-nitropyridine-3-carboxylic acid;3-(4-ethoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;hydron;methanol
• SMILES: CCOc1ccc(-n2cnc3cc(C(=O)O)cnc32)cc1.CCOc1ccc(Nc2ncc(C(=O)O)cc2N)cc1.CCOc1ccc(Nc2ncc(C(=O)O)cc2[N+](=O)[O-])cc1.CO.O=C(O)c1cnc(Cl)c([N+](=O)[O-])c1.[H+]
• InChI: InChI=1S/C15H13N3O3.C14H13N3O5.C14H15N3O3.C6H3ClN2O4.CH4O/c1-2-21-12-5-3-11(4-6-12)18-9-17-13-7-10(15(19)20)8-16-14(13)18;1-2-22-11-5-3-10(4-6-11)16-13-12(17(20)21)7-9(8-15-13)14(18)19;1-2-20-11-5-3-10(4-6-11)17-13-12(15)7-9(8-16-13)14(18)19;7-5-4(9(12)13)1-3(2-8-5)6(10)11;1-2/h3-9H,2H2,1H3,(H,19,20);3-8H,2H2,1H3,(H,15,16)(H,18,19);3-8H,2,15H2,1H3,(H,16,17)(H,18,19);1-2H,(H,10,11);2H,1H3/p+1
• InChIKey: ZMPXFLFONBIOOU-UHFFFAOYSA-O
• XLogP: 8.91
• TPSA: 402.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1095.46
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(4-ethoxyanilino)pyridine-3-carboxylic acid;6-chloro-5-nitropyridine-3-carboxylic acid;6-(4-ethoxyanilino)-5-nitropyridine-3-carboxylic acid;3-(4-ethoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;hydron;methanol?

The IUPAC name of 5-amino-6-(4-ethoxyanilino)pyridine-3-carboxylic acid;6-chloro-5-nitropyridine-3-carboxylic acid;6-(4-ethoxyanilino)-5-nitropyridine-3-carboxylic acid;3-(4-ethoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;hydron;methanol (CID 162162102) is 5-amino-6-(4-ethoxyanilino)pyridine-3-carboxylic acid;6-chloro-5-nitropyridine-3-carboxylic acid;6-(4-ethoxyanilino)-5-nitropyridine-3-carboxylic acid;3-(4-ethoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;hydron;methanol.

What is the SMILES notation for 5-amino-6-(4-ethoxyanilino)pyridine-3-carboxylic acid;6-chloro-5-nitropyridine-3-carboxylic acid;6-(4-ethoxyanilino)-5-nitropyridine-3-carboxylic acid;3-(4-ethoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;hydron;methanol?

The canonical SMILES for 5-amino-6-(4-ethoxyanilino)pyridine-3-carboxylic acid;6-chloro-5-nitropyridine-3-carboxylic acid;6-(4-ethoxyanilino)-5-nitropyridine-3-carboxylic acid;3-(4-ethoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;hydron;methanol is CCOc1ccc(-n2cnc3cc(C(=O)O)cnc32)cc1.CCOc1ccc(Nc2ncc(C(=O)O)cc2N)cc1.CCOc1ccc(Nc2ncc(C(=O)O)cc2[N+](=O)[O-])cc1.CO.O=C(O)c1cnc(Cl)c([N+](=O)[O-])c1.[H+].

What is the InChIKey of 5-amino-6-(4-ethoxyanilino)pyridine-3-carboxylic acid;6-chloro-5-nitropyridine-3-carboxylic acid;6-(4-ethoxyanilino)-5-nitropyridine-3-carboxylic acid;3-(4-ethoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;hydron;methanol?

The InChIKey is ZMPXFLFONBIOOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N3O3.C14H13N3O5.C14H15N3O3.C6H3ClN2O4.CH4O/c1-2-21-12-5-3-11(4-6-12)18-9-17-13-7-10(15(19)20)8-16-14(13)18;1-2-22-11-5-3-10(4-6-11)16-13-12(17(20)21)7-9(8-15-13)14(18)19;1-2-20-11-5-3-10(4-6-11)17-13-12(15)7-9(8-16-13)14(18)19;7-5-4(9(12)13)1-3(2-8-5)6(10)11;1-2/h3-9H,2H2,1H3,(H,19,20);3-8H,2H2,1H3,(H,15,16)(H,18,19);3-8H,2,15H2,1H3,(H,16,17)(H,18,19);1-2H,(H,10,11);2H,1H3/p+1.

What are the key properties of 5-amino-6-(4-ethoxyanilino)pyridine-3-carboxylic acid;6-chloro-5-nitropyridine-3-carboxylic acid;6-(4-ethoxyanilino)-5-nitropyridine-3-carboxylic acid;3-(4-ethoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;hydron;methanol?

5-amino-6-(4-ethoxyanilino)pyridine-3-carboxylic acid;6-chloro-5-nitropyridine-3-carboxylic acid;6-(4-ethoxyanilino)-5-nitropyridine-3-carboxylic acid;3-(4-ethoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;hydron;methanol has a molecular weight of 1095.46 g/mol, XLogP of 8.91, 17 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-(4-ethoxyanilino)pyridine-3-carboxylic acid;6-chloro-5-nitropyridine-3-carboxylic acid;6-(4-ethoxyanilino)-5-nitropyridine-3-carboxylic acid;3-(4-ethoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;hydron;methanol is sourced from PubChem (CID 162162102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).