1-(3-chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid

C16H7ClFN3O3 — CID 169072405

IUPAC1-(3-chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid
SMILESN#Cc1cccc2c1c(=O)c(C(=O)O)nn2-c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H7ClFN3O3/c17-10-6-9(4-5-11(10)18)21-12-3-1-2-8(7-19)13(12)15(22)14(20-21)16(23)24/h1-6H,(H,23,24)
InChIKeyBNYULWKRHLMSDQ-UHFFFAOYSA-N
MW343.70 g/mol
LogP2.75
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid

1-(3-chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid (PubChem CID 169072405) has the molecular formula C16H7ClFN3O3 and a molecular weight of 343.70 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid
PubChem CID169072405
Molecular FormulaC16H7ClFN3O3
Molecular Weight343.70 g/mol
Exact Mass343.02
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid
SMILESN#Cc1cccc2c1c(=O)c(C(=O)O)nn2-c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H7ClFN3O3/c17-10-6-9(4-5-11(10)18)21-12-3-1-2-8(7-19)13(12)15(22)14(20-21)16(23)24/h1-6H,(H,23,24)
InChIKeyBNYULWKRHLMSDQ-UHFFFAOYSA-N
XLogP2.75
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.70
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid (CID 169072405) is 1-(3-chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid is N#Cc1cccc2c1c(=O)c(C(=O)O)nn2-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid?
The InChIKey is BNYULWKRHLMSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClFN3O3/c17-10-6-9(4-5-11(10)18)21-12-3-1-2-8(7-19)13(12)15(22)14(20-21)16(23)24/h1-6H,(H,23,24).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid?
1-(3-chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid has a molecular weight of 343.70 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid is sourced from PubChem (CID 169072405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).