Ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate

C₁₄H₁₃N₃O₅ — CID 53277863

About Ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate

Ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate (PubChem CID 53277863) has the molecular formula C₁₄H₁₃N₃O₅ and a molecular weight of 303.27 g/mol. Its IUPAC name is ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate.

Molecular Properties

• Compound Name: Ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate
• PubChem CID: 53277863
• Molecular Formula: C₁₄H₁₃N₃O₅
• Molecular Weight: 303.27 g/mol
• Exact Mass: 303.09
• IUPAC Name: ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate
• SMILES: CCOC(=O)c1c2n(c(=O)c3cc([N+](=O)[O-])ccc13)CCN2
• InChI: InChI=1S/C14H13N3O5/c1-2-22-14(19)11-9-4-3-8(17(20)21)7-10(9)13(18)16-6-5-15-12(11)16/h3-4,7,15H,2,5-6H2,1H3
• InChIKey: DUFIHBLPZULAQA-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 103.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.27
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 Ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate?

The IUPAC name of Ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate (CID 53277863) is ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate.

What is the SMILES notation for Ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate?

The canonical SMILES for Ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate is CCOC(=O)c1c2n(c(=O)c3cc([N+](=O)[O-])ccc13)CCN2.

What is the InChIKey of Ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate?

The InChIKey is DUFIHBLPZULAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-2-22-14(19)11-9-4-3-8(17(20)21)7-10(9)13(18)16-6-5-15-12(11)16/h3-4,7,15H,2,5-6H2,1H3.

What are the key properties of Ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate?

Ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate has a molecular weight of 303.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate is sourced from PubChem (CID 53277863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53277863 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.