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

C10H6ClFN2O3 — CID 611352

IUPAC7-chloro-6-fluoro-1-methyl-4-oxocinnoline-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21
InChIInChI=1S/C10H6ClFN2O3/c1-14-7-3-5(11)6(12)2-4(7)9(15)8(13-14)10(16)17/h2-3H,1H3,(H,16,17)
InChIKeyMDDMFEFKZXXCHK-UHFFFAOYSA-N
MW256.62 g/mol
LogP1.42
Rot. Bonds1

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

7-chloro-6-fluoro-1-methyl-4-oxocinnoline-3-carboxylic acid (PubChem CID 611352) has the molecular formula C10H6ClFN2O3 and a molecular weight of 256.62 g/mol. Its IUPAC name is 7-chloro-6-fluoro-1-methyl-4-oxocinnoline-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-6-fluoro-1-methyl-4-oxocinnoline-3-carboxylic acid
PubChem CID611352
Molecular FormulaC10H6ClFN2O3
Molecular Weight256.62 g/mol
Exact Mass256.01
IUPAC Name7-chloro-6-fluoro-1-methyl-4-oxocinnoline-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21
InChIInChI=1S/C10H6ClFN2O3/c1-14-7-3-5(11)6(12)2-4(7)9(15)8(13-14)10(16)17/h2-3H,1H3,(H,16,17)
InChIKeyMDDMFEFKZXXCHK-UHFFFAOYSA-N
XLogP1.42
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.62
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-1-methyl-4-oxocinnoline-3-carboxylic acid?
The IUPAC name of 7-chloro-6-fluoro-1-methyl-4-oxocinnoline-3-carboxylic acid (CID 611352) is 7-chloro-6-fluoro-1-methyl-4-oxocinnoline-3-carboxylic acid.
What is the SMILES notation for 7-chloro-6-fluoro-1-methyl-4-oxocinnoline-3-carboxylic acid?
The canonical SMILES for 7-chloro-6-fluoro-1-methyl-4-oxocinnoline-3-carboxylic acid is Cn1nc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21.
What is the InChIKey of 7-chloro-6-fluoro-1-methyl-4-oxocinnoline-3-carboxylic acid?
The InChIKey is MDDMFEFKZXXCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN2O3/c1-14-7-3-5(11)6(12)2-4(7)9(15)8(13-14)10(16)17/h2-3H,1H3,(H,16,17).
What are the key properties of 7-chloro-6-fluoro-1-methyl-4-oxocinnoline-3-carboxylic acid?
7-chloro-6-fluoro-1-methyl-4-oxocinnoline-3-carboxylic acid has a molecular weight of 256.62 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-1-methyl-4-oxocinnoline-3-carboxylic acid is sourced from PubChem (CID 611352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).