3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid

C20H14N2O8 — CID 174619588

IUPAC3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c(=O)c1O.O=C(O)c1cc(=O)c2cc(O)ccc2[nH]1
InChIInChI=1S/2C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15;12-8-5-3-1-2-4-6(5)11-7(9(8)13)10(14)15/h1-4,12H,(H,11,13)(H,14,15);1-4,13H,(H,11,12)(H,14,15)
InChIKeyXBNOFXNRUNMLLF-UHFFFAOYSA-N
MW410.34 g/mol
LogP1.86
Rot. Bonds2

About 3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid

3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid (PubChem CID 174619588) has the molecular formula C20H14N2O8 and a molecular weight of 410.34 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid
PubChem CID174619588
Molecular FormulaC20H14N2O8
Molecular Weight410.34 g/mol
Exact Mass410.08
IUPAC Name3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c(=O)c1O.O=C(O)c1cc(=O)c2cc(O)ccc2[nH]1
InChIInChI=1S/2C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15;12-8-5-3-1-2-4-6(5)11-7(9(8)13)10(14)15/h1-4,12H,(H,11,13)(H,14,15);1-4,13H,(H,11,12)(H,14,15)
InChIKeyXBNOFXNRUNMLLF-UHFFFAOYSA-N
XLogP1.86
TPSA180.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 51.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid?
The IUPAC name of 3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid (CID 174619588) is 3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid is O=C(O)c1[nH]c2ccccc2c(=O)c1O.O=C(O)c1cc(=O)c2cc(O)ccc2[nH]1.
What is the InChIKey of 3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid?
The InChIKey is XBNOFXNRUNMLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15;12-8-5-3-1-2-4-6(5)11-7(9(8)13)10(14)15/h1-4,12H,(H,11,13)(H,14,15);1-4,13H,(H,11,12)(H,14,15).
What are the key properties of 3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid?
3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid has a molecular weight of 410.34 g/mol, XLogP of 1.86, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid;6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 174619588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).