1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid

C13H8F3NO3 — CID 535414

IUPAC1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C13H8F3NO3/c14-8-3-6-11(10(16)9(8)15)17(5-1-2-5)4-7(12(6)18)13(19)20/h3-5H,1-2H2,(H,19,20)
InChIKeyNMASXYCNDJMMFR-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.45
Rot. Bonds2

About 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 535414) has the molecular formula C13H8F3NO3 and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID535414
Molecular FormulaC13H8F3NO3
Molecular Weight283.21 g/mol
Exact Mass283.05
IUPAC Name1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C13H8F3NO3/c14-8-3-6-11(10(16)9(8)15)17(5-1-2-5)4-7(12(6)18)13(19)20/h3-5H,1-2H2,(H,19,20)
InChIKeyNMASXYCNDJMMFR-UHFFFAOYSA-N
XLogP2.45
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid (CID 535414) is 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c(F)c(F)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is NMASXYCNDJMMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO3/c14-8-3-6-11(10(16)9(8)15)17(5-1-2-5)4-7(12(6)18)13(19)20/h3-5H,1-2H2,(H,19,20).
What are the key properties of 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 283.21 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 535414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).