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

C13H7N3O4 — CID 10355710

IUPAC6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c2cc3cccnc3nc12
InChIInChI=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)
InChIKeyNLILXOCRTYIIMK-UHFFFAOYSA-N
MW269.22 g/mol
LogP2.39
Rot. Bonds2

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 Name6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid
PubChem CID10355710
Molecular FormulaC13H7N3O4
Molecular Weight269.22 g/mol
Exact Mass269.04
IUPAC Name6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c2cc3cccnc3nc12
InChIInChI=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)
InChIKeyNLILXOCRTYIIMK-UHFFFAOYSA-N
XLogP2.39
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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4-hydroxy-1-(5-nitroquinoline-8-carbonyl)piperidine-4-carboxylic acid
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7-nitroquinolin-8-amine
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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).