4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid

C11H6F3NO3 — CID 178185936

IUPAC4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid
SMILESO=C(O)C1=CN=C2C=C(C(F)(F)F)C=CC2C1=O
InChIInChI=1S/C11H6F3NO3/c12-11(13,14)5-1-2-6-8(3-5)15-4-7(9(6)16)10(17)18/h1-4,6H,(H,17,18)
InChIKeyGNIJRNIYTVQYEM-UHFFFAOYSA-N
MW257.17 g/mol
LogP1.65
Rot. Bonds1

About 4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid

4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid (PubChem CID 178185936) has the molecular formula C11H6F3NO3 and a molecular weight of 257.17 g/mol. Its IUPAC name is 4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid
PubChem CID178185936
Molecular FormulaC11H6F3NO3
Molecular Weight257.17 g/mol
Exact Mass257.03
IUPAC Name4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid
SMILESO=C(O)C1=CN=C2C=C(C(F)(F)F)C=CC2C1=O
InChIInChI=1S/C11H6F3NO3/c12-11(13,14)5-1-2-6-8(3-5)15-4-7(9(6)16)10(17)18/h1-4,6H,(H,17,18)
InChIKeyGNIJRNIYTVQYEM-UHFFFAOYSA-N
XLogP1.65
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid?
The IUPAC name of 4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid (CID 178185936) is 4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid.
What is the SMILES notation for 4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid?
The canonical SMILES for 4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid is O=C(O)C1=CN=C2C=C(C(F)(F)F)C=CC2C1=O.
What is the InChIKey of 4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid?
The InChIKey is GNIJRNIYTVQYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO3/c12-11(13,14)5-1-2-6-8(3-5)15-4-7(9(6)16)10(17)18/h1-4,6H,(H,17,18).
What are the key properties of 4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid?
4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid has a molecular weight of 257.17 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-7-(trifluoromethyl)-4aH-quinoline-3-carboxylic acid is sourced from PubChem (CID 178185936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).