7-chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid

C15H6ClF3N2O3 — CID 174956020

IUPAC7-chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nn(-c2c(F)cc(F)cc2F)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C15H6ClF3N2O3/c16-6-1-2-8-11(3-6)21(20-12(14(8)22)15(23)24)13-9(18)4-7(17)5-10(13)19/h1-5H,(H,23,24)
InChIKeyVHWKHJNEELPCQB-UHFFFAOYSA-N
MW354.67 g/mol
LogP3.15
Rot. Bonds2

About 7-chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid

7-chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid (PubChem CID 174956020) has the molecular formula C15H6ClF3N2O3 and a molecular weight of 354.67 g/mol. Its IUPAC name is 7-chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid
PubChem CID174956020
Molecular FormulaC15H6ClF3N2O3
Molecular Weight354.67 g/mol
Exact Mass354.00
IUPAC Name7-chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nn(-c2c(F)cc(F)cc2F)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C15H6ClF3N2O3/c16-6-1-2-8-11(3-6)21(20-12(14(8)22)15(23)24)13-9(18)4-7(17)5-10(13)19/h1-5H,(H,23,24)
InChIKeyVHWKHJNEELPCQB-UHFFFAOYSA-N
XLogP3.15
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.67
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid?
The IUPAC name of 7-chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid (CID 174956020) is 7-chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid.
What is the SMILES notation for 7-chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid?
The canonical SMILES for 7-chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid is O=C(O)c1nn(-c2c(F)cc(F)cc2F)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid?
The InChIKey is VHWKHJNEELPCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6ClF3N2O3/c16-6-1-2-8-11(3-6)21(20-12(14(8)22)15(23)24)13-9(18)4-7(17)5-10(13)19/h1-5H,(H,23,24).
What are the key properties of 7-chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid?
7-chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid has a molecular weight of 354.67 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid is sourced from PubChem (CID 174956020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).