1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid

C13H8F3NO4 — CID 67847462

IUPAC1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid
SMILESO=C1C(=O)C(C(=O)O)N(C2CC2)c2c1cc(F)c(F)c2F
InChIInChI=1S/C13H8F3NO4/c14-6-3-5-9(8(16)7(6)15)17(4-1-2-4)10(13(20)21)12(19)11(5)18/h3-4,10H,1-2H2,(H,20,21)
InChIKeyUYTJTIAPHAHYLW-UHFFFAOYSA-N
MW299.20 g/mol
LogP1.29
Rot. Bonds2

About 1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid

1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid (PubChem CID 67847462) has the molecular formula C13H8F3NO4 and a molecular weight of 299.20 g/mol. Its IUPAC name is 1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid
PubChem CID67847462
Molecular FormulaC13H8F3NO4
Molecular Weight299.20 g/mol
Exact Mass299.04
IUPAC Name1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid
SMILESO=C1C(=O)C(C(=O)O)N(C2CC2)c2c1cc(F)c(F)c2F
InChIInChI=1S/C13H8F3NO4/c14-6-3-5-9(8(16)7(6)15)17(4-1-2-4)10(13(20)21)12(19)11(5)18/h3-4,10H,1-2H2,(H,20,21)
InChIKeyUYTJTIAPHAHYLW-UHFFFAOYSA-N
XLogP1.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid
CID 67919807
1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid
CID 19903250
ethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate
CID 175230605
difluoroboranyl 1-cyclopropyl-6,7-difluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 59342464
1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid
CID 45358938
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4,5-trifluorophenyl)methanone
CID 171948261
(2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 67774880
9-fluoro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline-1-carboxylic acid
CID 105495987
2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457456
5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19379734
2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid
CID 146004587
1,5-difluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid
CID 141040716

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid (CID 67847462) is 1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid is O=C1C(=O)C(C(=O)O)N(C2CC2)c2c1cc(F)c(F)c2F.
What is the InChIKey of 1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid?
The InChIKey is UYTJTIAPHAHYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO4/c14-6-3-5-9(8(16)7(6)15)17(4-1-2-4)10(13(20)21)12(19)11(5)18/h3-4,10H,1-2H2,(H,20,21).
What are the key properties of 1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid?
1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid has a molecular weight of 299.20 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 67847462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).