8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid

C9H9N3O5 — CID 138543589

IUPAC8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid
SMILESO=C(O)N1CCCc2c1c([N+](=O)[O-])cc[n+]2[O-]
InChIInChI=1S/C9H9N3O5/c13-9(14)10-4-1-2-6-8(10)7(12(16)17)3-5-11(6)15/h3,5H,1-2,4H2,(H,13,14)
InChIKeyIDBIAVNMRQHXOM-UHFFFAOYSA-N
MW239.19 g/mol
LogP0.66
Rot. Bonds1

About 8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid

8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid (PubChem CID 138543589) has the molecular formula C9H9N3O5 and a molecular weight of 239.19 g/mol. Its IUPAC name is 8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid.

Molecular Properties

Compound Name8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid
PubChem CID138543589
Molecular FormulaC9H9N3O5
Molecular Weight239.19 g/mol
Exact Mass239.05
IUPAC Name8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid
SMILESO=C(O)N1CCCc2c1c([N+](=O)[O-])cc[n+]2[O-]
InChIInChI=1S/C9H9N3O5/c13-9(14)10-4-1-2-6-8(10)7(12(16)17)3-5-11(6)15/h3,5H,1-2,4H2,(H,13,14)
InChIKeyIDBIAVNMRQHXOM-UHFFFAOYSA-N
XLogP0.66
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid?
The IUPAC name of 8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid (CID 138543589) is 8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid.
What is the SMILES notation for 8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid?
The canonical SMILES for 8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid is O=C(O)N1CCCc2c1c([N+](=O)[O-])cc[n+]2[O-].
What is the InChIKey of 8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid?
The InChIKey is IDBIAVNMRQHXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O5/c13-9(14)10-4-1-2-6-8(10)7(12(16)17)3-5-11(6)15/h3,5H,1-2,4H2,(H,13,14).
What are the key properties of 8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid?
8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid has a molecular weight of 239.19 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-5-oxido-3,4-dihydro-2H-1,5-naphthyridin-5-ium-1-carboxylic acid is sourced from PubChem (CID 138543589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).