9CJ

C₂₁H₁₈N₂O₅ — CID 135567042

About 9CJ

9CJ (PubChem CID 135567042) has the molecular formula C₂₁H₁₈N₂O₅ and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[2-hydroxy-5-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 9CJ
• PubChem CID: 135567042
• Molecular Formula: C₂₁H₁₈N₂O₅
• Molecular Weight: 378.38 g/mol
• Exact Mass: 378.12
• IUPAC Name: 2-[2-hydroxy-5-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]pyridine-4-carboxylic acid
• SMILES: COc1cccc(CC(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)c1
• InChI: InChI=1S/C21H18N2O5/c1-28-16-4-2-3-13(9-16)10-20(25)23-15-5-6-19(24)17(12-15)18-11-14(21(26)27)7-8-22-18/h2-9,11-12,24H,10H2,1H3,(H,23,25)(H,26,27)
• InChIKey: QSWJSOQQNWMPME-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 108.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.38
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9CJ?

The IUPAC name of 9CJ (CID 135567042) is 2-[2-hydroxy-5-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 9CJ?

The canonical SMILES for 9CJ is COc1cccc(CC(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)c1.

What is the InChIKey of 9CJ?

The InChIKey is QSWJSOQQNWMPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-28-16-4-2-3-13(9-16)10-20(25)23-15-5-6-19(24)17(12-15)18-11-14(21(26)27)7-8-22-18/h2-9,11-12,24H,10H2,1H3,(H,23,25)(H,26,27).

What are the key properties of 9CJ?

9CJ has a molecular weight of 378.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9CJ is sourced from PubChem (CID 135567042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135567042 — identifiers, structure, computed properties (public domain)

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