6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid

C10H5FN2O5 — CID 22671474

IUPAC6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(F)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C10H5FN2O5/c11-5-1-2-6-7(8(5)13(17)18)9(14)4(3-12-6)10(15)16/h1-3H,(H,12,14)(H,15,16)
InChIKeyILKRKCURTGITCB-UHFFFAOYSA-N
MW252.16 g/mol
LogP1.27
Rot. Bonds2

About 6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid

6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 22671474) has the molecular formula C10H5FN2O5 and a molecular weight of 252.16 g/mol. Its IUPAC name is 6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID22671474
Molecular FormulaC10H5FN2O5
Molecular Weight252.16 g/mol
Exact Mass252.02
IUPAC Name6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(F)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C10H5FN2O5/c11-5-1-2-6-7(8(5)13(17)18)9(14)4(3-12-6)10(15)16/h1-3H,(H,12,14)(H,15,16)
InChIKeyILKRKCURTGITCB-UHFFFAOYSA-N
XLogP1.27
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid (CID 22671474) is 6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid is O=C(O)c1c[nH]c2ccc(F)c([N+](=O)[O-])c2c1=O.
What is the InChIKey of 6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is ILKRKCURTGITCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5FN2O5/c11-5-1-2-6-7(8(5)13(17)18)9(14)4(3-12-6)10(15)16/h1-3H,(H,12,14)(H,15,16).
What are the key properties of 6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid?
6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 252.16 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 22671474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).