7-chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid

C12H8ClFN2O3 — CID 90827657

IUPAC7-chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid
SMILESO=C(O)c1nn(C2CC2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C12H8ClFN2O3/c13-7-4-9-6(3-8(7)14)11(17)10(12(18)19)15-16(9)5-1-2-5/h3-5H,1-2H2,(H,18,19)
InChIKeyFQNKABHXSHLAIM-UHFFFAOYSA-N
MW282.66 g/mol
LogP2.22
Rot. Bonds2

About 7-chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid

7-chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid (PubChem CID 90827657) has the molecular formula C12H8ClFN2O3 and a molecular weight of 282.66 g/mol. Its IUPAC name is 7-chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid
PubChem CID90827657
Molecular FormulaC12H8ClFN2O3
Molecular Weight282.66 g/mol
Exact Mass282.02
IUPAC Name7-chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid
SMILESO=C(O)c1nn(C2CC2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C12H8ClFN2O3/c13-7-4-9-6(3-8(7)14)11(17)10(12(18)19)15-16(9)5-1-2-5/h3-5H,1-2H2,(H,18,19)
InChIKeyFQNKABHXSHLAIM-UHFFFAOYSA-N
XLogP2.22
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.66
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid?
The IUPAC name of 7-chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid (CID 90827657) is 7-chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid.
What is the SMILES notation for 7-chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid?
The canonical SMILES for 7-chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid is O=C(O)c1nn(C2CC2)c2cc(Cl)c(F)cc2c1=O.
What is the InChIKey of 7-chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid?
The InChIKey is FQNKABHXSHLAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O3/c13-7-4-9-6(3-8(7)14)11(17)10(12(18)19)15-16(9)5-1-2-5/h3-5H,1-2H2,(H,18,19).
What are the key properties of 7-chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid?
7-chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid has a molecular weight of 282.66 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid is sourced from PubChem (CID 90827657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).