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

C11H8ClFN2O3 — CID 13066617

IUPAC7-chloro-1-ethyl-6-fluoro-4-oxocinnoline-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21
InChIInChI=1S/C11H8ClFN2O3/c1-2-15-8-4-6(12)7(13)3-5(8)10(16)9(14-15)11(17)18/h3-4H,2H2,1H3,(H,17,18)
InChIKeyIJRVIEQJGSTHDI-UHFFFAOYSA-N
MW270.65 g/mol
LogP1.91
Rot. Bonds2

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

7-chloro-1-ethyl-6-fluoro-4-oxocinnoline-3-carboxylic acid (PubChem CID 13066617) has the molecular formula C11H8ClFN2O3 and a molecular weight of 270.65 g/mol. Its IUPAC name is 7-chloro-1-ethyl-6-fluoro-4-oxocinnoline-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-1-ethyl-6-fluoro-4-oxocinnoline-3-carboxylic acid
PubChem CID13066617
Molecular FormulaC11H8ClFN2O3
Molecular Weight270.65 g/mol
Exact Mass270.02
IUPAC Name7-chloro-1-ethyl-6-fluoro-4-oxocinnoline-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21
InChIInChI=1S/C11H8ClFN2O3/c1-2-15-8-4-6(12)7(13)3-5(8)10(16)9(14-15)11(17)18/h3-4H,2H2,1H3,(H,17,18)
InChIKeyIJRVIEQJGSTHDI-UHFFFAOYSA-N
XLogP1.91
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.65
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-ethyl-6-fluoro-4-oxocinnoline-3-carboxylic acid?
The IUPAC name of 7-chloro-1-ethyl-6-fluoro-4-oxocinnoline-3-carboxylic acid (CID 13066617) is 7-chloro-1-ethyl-6-fluoro-4-oxocinnoline-3-carboxylic acid.
What is the SMILES notation for 7-chloro-1-ethyl-6-fluoro-4-oxocinnoline-3-carboxylic acid?
The canonical SMILES for 7-chloro-1-ethyl-6-fluoro-4-oxocinnoline-3-carboxylic acid is CCn1nc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21.
What is the InChIKey of 7-chloro-1-ethyl-6-fluoro-4-oxocinnoline-3-carboxylic acid?
The InChIKey is IJRVIEQJGSTHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O3/c1-2-15-8-4-6(12)7(13)3-5(8)10(16)9(14-15)11(17)18/h3-4H,2H2,1H3,(H,17,18).
What are the key properties of 7-chloro-1-ethyl-6-fluoro-4-oxocinnoline-3-carboxylic acid?
7-chloro-1-ethyl-6-fluoro-4-oxocinnoline-3-carboxylic acid has a molecular weight of 270.65 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-ethyl-6-fluoro-4-oxocinnoline-3-carboxylic acid is sourced from PubChem (CID 13066617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).