ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate

C25H24N4O8 — CID 160882422

About ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate

ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate (PubChem CID 160882422) has the molecular formula C25H24N4O8 and a molecular weight of 508.49 g/mol. Its IUPAC name is ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate.

Molecular Properties

• Compound Name: ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate
• PubChem CID: 160882422
• Molecular Formula: C25H24N4O8
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.16
• IUPAC Name: ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate
• SMILES: CCOC(=O)C(=O)c1ccc(N)cc1.CCOC(=O)C(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C15H13N3O5.C10H11NO3/c1-2-23-15(20)13(19)10-5-7-11(8-6-10)17-14-12(18(21)22)4-3-9-16-14;1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-9H,2H2,1H3,(H,16,17);3-6H,2,11H2,1H3
• InChIKey: SNEZRGYTGHZFMZ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 180.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate?

The IUPAC name of ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate (CID 160882422) is ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate.

What is the SMILES notation for ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate?

The canonical SMILES for ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(N)cc1.CCOC(=O)C(=O)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1.

What is the InChIKey of ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate?

The InChIKey is SNEZRGYTGHZFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5.C10H11NO3/c1-2-23-15(20)13(19)10-5-7-11(8-6-10)17-14-12(18(21)22)4-3-9-16-14;1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-9H,2H2,1H3,(H,16,17);3-6H,2,11H2,1H3.

What are the key properties of ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate?

ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate has a molecular weight of 508.49 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate is sourced from PubChem (CID 160882422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).