5-chloro-1-(4-chlorophenyl)-4-oxocinnoline-3-carboxylic acid

C15H8Cl2N2O3 — CID 10427043

IUPAC5-chloro-1-(4-chlorophenyl)-4-oxocinnoline-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)cc2)c2cccc(Cl)c2c1=O
InChIInChI=1S/C15H8Cl2N2O3/c16-8-4-6-9(7-5-8)19-11-3-1-2-10(17)12(11)14(20)13(18-19)15(21)22/h1-7H,(H,21,22)
InChIKeyLOWAVBTXMGAUGZ-UHFFFAOYSA-N
MW335.15 g/mol
LogP3.39
Rot. Bonds2

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

5-chloro-1-(4-chlorophenyl)-4-oxocinnoline-3-carboxylic acid (PubChem CID 10427043) has the molecular formula C15H8Cl2N2O3 and a molecular weight of 335.15 g/mol. Its IUPAC name is 5-chloro-1-(4-chlorophenyl)-4-oxocinnoline-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-(4-chlorophenyl)-4-oxocinnoline-3-carboxylic acid
PubChem CID10427043
Molecular FormulaC15H8Cl2N2O3
Molecular Weight335.15 g/mol
Exact Mass333.99
IUPAC Name5-chloro-1-(4-chlorophenyl)-4-oxocinnoline-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)cc2)c2cccc(Cl)c2c1=O
InChIInChI=1S/C15H8Cl2N2O3/c16-8-4-6-9(7-5-8)19-11-3-1-2-10(17)12(11)14(20)13(18-19)15(21)22/h1-7H,(H,21,22)
InChIKeyLOWAVBTXMGAUGZ-UHFFFAOYSA-N
XLogP3.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Chloro-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid
CID 14532036
8-Chloro-7-fluoro-1-methyl-4-oxocinnolin-3-carboxylic acid
CID 611352
7-Chloro-1-ethyl-6-fluoro-4-oxocinnoline-3-carboxylic acid
CID 13066617
Ethyl 1-(4-chlorophenyl)-5-fluoro-4-oxocinnoline-3-carboxylate
CID 13744705
1-(4-Chlorophenyl)-5-fluoro-4-oxocinnoline-3-carboxylic acid
CID 13744706
Ethyl 5-chloro-1-(4-chlorophenyl)-1,4-dihydro-4-oxo-3-cinnolinecarboxylate
CID 13771093
Methyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate
CID 19088197
1-(2,4-Difluorophenyl)-4-oxocinnoline-3-carboxylic acid
CID 71019908
7-Chloro-1-cyclopropyl-6-fluoro-4-oxocinnoline-3-carboxylic acid
CID 90827657
4-Oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxylic acid
CID 117676160
1-(3-Chloro-4-fluorophenyl)-5-cyano-4-oxocinnoline-3-carboxylic acid
CID 169072405
7-Chloro-4-oxo-1-(2,4,6-trifluorophenyl)cinnoline-3-carboxylic acid
CID 174956020

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-chlorophenyl)-4-oxocinnoline-3-carboxylic acid?
The IUPAC name of 5-chloro-1-(4-chlorophenyl)-4-oxocinnoline-3-carboxylic acid (CID 10427043) is 5-chloro-1-(4-chlorophenyl)-4-oxocinnoline-3-carboxylic acid.
What is the SMILES notation for 5-chloro-1-(4-chlorophenyl)-4-oxocinnoline-3-carboxylic acid?
The canonical SMILES for 5-chloro-1-(4-chlorophenyl)-4-oxocinnoline-3-carboxylic acid is O=C(O)c1nn(-c2ccc(Cl)cc2)c2cccc(Cl)c2c1=O.
What is the InChIKey of 5-chloro-1-(4-chlorophenyl)-4-oxocinnoline-3-carboxylic acid?
The InChIKey is LOWAVBTXMGAUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N2O3/c16-8-4-6-9(7-5-8)19-11-3-1-2-10(17)12(11)14(20)13(18-19)15(21)22/h1-7H,(H,21,22).
What are the key properties of 5-chloro-1-(4-chlorophenyl)-4-oxocinnoline-3-carboxylic acid?
5-chloro-1-(4-chlorophenyl)-4-oxocinnoline-3-carboxylic acid has a molecular weight of 335.15 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-chlorophenyl)-4-oxocinnoline-3-carboxylic acid is sourced from PubChem (CID 10427043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).