2-[[6-methoxycarbonyl-3-[(6-methoxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid

C16H14N4O9 — CID 135131665

About 2-[[6-methoxycarbonyl-3-[(6-methoxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid

2-[[6-methoxycarbonyl-3-[(6-methoxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid (PubChem CID 135131665) has the molecular formula C16H14N4O9 and a molecular weight of 406.31 g/mol. Its IUPAC name is 2-[[6-methoxycarbonyl-3-[(6-methoxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-methoxycarbonyl-3-[(6-methoxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid
• PubChem CID: 135131665
• Molecular Formula: C16H14N4O9
• Molecular Weight: 406.31 g/mol
• Exact Mass: 406.08
• IUPAC Name: 2-[[6-methoxycarbonyl-3-[(6-methoxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid
• SMILES: COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OC)n2)c(OCC(=O)O)n1
• InChI: InChI=1S/C16H14N4O9/c1-27-15-11(20(25)26)6-5-8(18-15)13(23)17-9-3-4-10(16(24)28-2)19-14(9)29-7-12(21)22/h3-6H,7H2,1-2H3,(H,17,23)(H,21,22)
• InChIKey: KWLDEOWLNGJPHF-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 180.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.31
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[6-methoxycarbonyl-3-[(6-methoxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid?

The IUPAC name of 2-[[6-methoxycarbonyl-3-[(6-methoxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid (CID 135131665) is 2-[[6-methoxycarbonyl-3-[(6-methoxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid.

What is the SMILES notation for 2-[[6-methoxycarbonyl-3-[(6-methoxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid?

The canonical SMILES for 2-[[6-methoxycarbonyl-3-[(6-methoxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid is COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OC)n2)c(OCC(=O)O)n1.

What is the InChIKey of 2-[[6-methoxycarbonyl-3-[(6-methoxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid?

The InChIKey is KWLDEOWLNGJPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O9/c1-27-15-11(20(25)26)6-5-8(18-15)13(23)17-9-3-4-10(16(24)28-2)19-14(9)29-7-12(21)22/h3-6H,7H2,1-2H3,(H,17,23)(H,21,22).

What are the key properties of 2-[[6-methoxycarbonyl-3-[(6-methoxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid?

2-[[6-methoxycarbonyl-3-[(6-methoxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid has a molecular weight of 406.31 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-methoxycarbonyl-3-[(6-methoxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid is sourced from PubChem (CID 135131665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).