6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid

C₁₃H₇N₃O₄ — CID 10355710

About 6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid

6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid (PubChem CID 10355710) has the molecular formula C₁₃H₇N₃O₄ and a molecular weight of 269.22 g/mol. Its IUPAC name is 6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid.

Molecular Properties

• Compound Name: 6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid
• PubChem CID: 10355710
• Molecular Formula: C₁₃H₇N₃O₄
• Molecular Weight: 269.22 g/mol
• Exact Mass: 269.04
• IUPAC Name: 6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid
• SMILES: O=C(O)c1ccc([N+](=O)[O-])c2cc3cccnc3nc12
• InChI: InChI=1S/C13H7N3O4/c17-13(18)8-3-4-10(16(19)20)9-6-7-2-1-5-14-12(7)15-11(8)9/h1-6H,(H,17,18)
• InChIKey: NLILXOCRTYIIMK-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 106.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.22
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid?

The IUPAC name of 6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid (CID 10355710) is 6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid.

What is the SMILES notation for 6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid?

The canonical SMILES for 6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c2cc3cccnc3nc12.

What is the InChIKey of 6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid?

The InChIKey is NLILXOCRTYIIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O4/c17-13(18)8-3-4-10(16(19)20)9-6-7-2-1-5-14-12(7)15-11(8)9/h1-6H,(H,17,18).

What are the key properties of 6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid?

6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid is sourced from PubChem (CID 10355710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10355710 — identifiers, structure, computed properties (public domain)

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